lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: KHQLMFFPQINCMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.93, ALogP 5.95, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: QCSMBZIRYHZMOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.93, ALogP 5.95, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: NJUNLFLTZKMXMQ-NJESZQPCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.57, ALogP 6.09, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CC(/C=C/CN(Cc1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: CGMJFJZFKFWVNY-XOWWARPTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.61, ALogP 6.88, HBA 2, HBD 1, PSA 40.54, QED 0.39
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2C)CC1
InChIKey: IWTXHSVJZHCEOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 537.71, ALogP 4.37, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Oc3ccccc3Cl)c2)CC1)C1(c2ccccc2)CCNC1
InChIKey: XZSLPXJGQLDVET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 490.05, ALogP 5.14, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: IZLQDYWGDKMSKH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 404.49, ALogP 4.48, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O[C@@H]1CO
InChIKey: IXLMSDHDBVEJIM-QQHRNGFRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.75, ALogP 0.98, HBA 9, HBD 5, PSA 160.44, QED 0.22
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)cc(Cl)c4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: XHTAXMBOAOJWFN-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.3, ALogP 1.08, HBA 9, HBD 4, PSA 140.21, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(OC)ccc4OC)ncnc32)[C@H](O)[C@@H]1N
InChIKey: PTCLKLDVQJGNJS-NCLAMWEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.46, ALogP -0.21, HBA 11, HBD 4, PSA 158.67, QED 0.38
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc2oc3ccccc3c2c1
InChIKey: ODKMGFOEGFPXBX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 400.84, ALogP 3.86, HBA 4, HBD 2, PSA 88.41, QED 0.51
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc2ccccc2o1
InChIKey: AMGAILKMHSFVNJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 316.34, ALogP 2.06, HBA 4, HBD 2, PSA 88.41, QED 0.72
Compound (SMILES): COc1ccc2oc(-c3ccc(N)cc3)cc2c1
InChIKey: GICMHQJTKXNMGB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid in human corpse AD brain
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 239.27, ALogP 3.69, HBA 3, HBD 1, PSA 48.39, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[nH]4)s3)cc(C)c2C)CC1
InChIKey: YOJWQVWRBNADJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.65, ALogP 3.94, HBA 6, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ABOGMJLHJDETEP-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.55, ALogP 1.39, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: QSRZUDVPWIIROS-ZGOJTZKKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 492.47, ALogP 5.04, HBA 6, HBD 1, PSA 78.13, QED 0.39
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)c1)c1nccs1
InChIKey: RVORRAPNNOTJLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.54, ALogP 6.42, HBA 6, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
InChIKey: SESOMNINYWTXPA-OZSDWXKXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.88, ALogP 0.93, HBA 10, HBD 4, PSA 140.57, QED 0.43
Compound (SMILES): Cn1nnnc1CC1(CN)CCCCC1
InChIKey: NMSNVNVDLOGZEB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.3, ALogP 0.66, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): NCC1(Cc2nnn[nH]2)CCCCCC1
InChIKey: ZEQVXBVQNCEPOJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 209.3, ALogP 1.04, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): NCC1(Cc2nnn[nH]2)CCCCCCC1
InChIKey: YVNUDUCDQCESMR-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 2357 nM (pChEMBL 5.630000114440918)
Descriptors: MW 223.32, ALogP 1.43, HBA 4, HBD 2, PSA 80.48, QED 0.81
Compound (SMILES): CCC(O)(c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1)c1ccccn1
InChIKey: LSZLSTWIIZGABA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.48, ALogP 5.81, HBA 6, HBD 1, PSA 85.7, QED 0.3
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1N
InChIKey: OBUJENSIVMMWJQ-OUFKLWKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.88, ALogP 0.43, HBA 10, HBD 4, PSA 149.44, QED 0.42
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1
InChIKey: QTCWXZNSCOYHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 610.85, ALogP 5.46, HBA 7, HBD 3, PSA 110.43, QED 0.28
Compound (SMILES): CN(C(=O)Nc1ccc2c(C#N)cn(C)c2c1)c1ccccc1
InChIKey: WEUYLPDEGHTPMW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.35, ALogP 3.72, HBA 3, HBD 1, PSA 61.06, QED 0.78
Compound (SMILES): Cn1cc(C#N)c2ccc(NC(=O)NOCc3ccccc3)cc21
InChIKey: CMFCXJIALRLMSE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 320.35, ALogP 3.3, HBA 4, HBD 2, PSA 79.08, QED 0.72
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MHCRJYQDBVSROS-NICAYJAGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CN(C)c1ccc2c(CC(=O)O[C@@H]3CC(=O)c4coc5c4[C@@]3(C)c3ccc4c(c3C5=O)CCC4=O)cc(=O)oc2c1
InChIKey: GMXSPYGTCNQZFR-GOXGLGGOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.55, ALogP 4.17, HBA 9, HBD 0, PSA 124.1, QED 0.27
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SEUAGPYRVMNDGJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 432.55, ALogP 5.12, HBA 6, HBD 1, PSA 58.35, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: CHWZXNHFXXEIRA-BINBFKAUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.98, ALogP 2, HBA 10, HBD 4, PSA 149.44, QED 0.27
Compound (SMILES): Cc1[nH]c2cc(NC(=O)N(C)c3ccccc3)ccc2c1-c1ccncc1
InChIKey: OSWKKNRDEUPZPK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 5.21, HBA 2, HBD 2, PSA 61.02, QED 0.53
Compound (SMILES): CN(C(=O)Nc1cccc2c(-c3ccncc3)c[nH]c12)c1ccccc1
InChIKey: ISLGCOFTZOSPOV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.4, ALogP 4.9, HBA 2, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1
InChIKey: QTJJFCPBQRQZAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.88, ALogP 5.99, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(CO)C(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: SRTIAXHDTNPJGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 623.85, ALogP 4.72, HBA 8, HBD 3, PSA 114.87, QED 0.27
Compound (SMILES): O=C(NOCc1ccccc1)Nc1cccc2c(-c3ccncc3)c[nH]c12
InChIKey: RYTKCPKTCCZSAL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.4, ALogP 4.48, HBA 3, HBD 3, PSA 79.04, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2C)CC1
InChIKey: WYHVICNLFLFZLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.71, ALogP 4.37, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): C[C@H](CNc1cccc(-c2cccc(C(=O)O)c2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QNFXKEPASZCPGA-MWTRTKDXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: XBYJCVDSFWJBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.47, ALogP 2.13, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Clc1ccc(Nc2ccnc(-c3ccccn3)n2)cc1
InChIKey: NWIRUHKMLLCBHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(/C=C/CN(CC1CC1)c1cc(C(C)(C)C)cc2c1CCC2(C)C)=C\C(=O)O
InChIKey: FMOOFUIGTSVHCO-UABRHEIZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.59, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3ncnc(NC(=O)c4ccc(N(C)C)cc4)n3)c2)CC1
InChIKey: YSXMSGJFZINEEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.63, ALogP 2.79, HBA 8, HBD 1, PSA 111.63, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3ccc4nc(NC(=O)c5ccc(N(C)C)cc5)sc4c3)c2)CC1
InChIKey: VPFOKEYECQYGJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 573.74, ALogP 5.21, HBA 7, HBD 1, PSA 85.85, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(C[S+]([O-])c3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: SLFFKTMXFBIVIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.68, ALogP 3.07, HBA 7, HBD 1, PSA 108.91, QED 0.46
Compound (SMILES): NCCc1c[nH]c2cccc(F)c12
InChIKey: QTNVDKAISCZLHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2cc(F)ccc12
InChIKey: BQTOKMYKZPCPRW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: LLDXOPKUNJTIRF-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.9, ALogP 4.44, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: AFXVNMWMSXRKBE-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.93, ALogP 4.53, HBA 5, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CC(=O)NCCNC(=O)c1cccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)c1
InChIKey: DXCIBUPROMUQLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.65, ALogP 3.62, HBA 7, HBD 3, PSA 103.43, QED 0.29
Compound (SMILES): Clc1ccc(Sc2ccnc(-c3cccnc3)n2)cc1
InChIKey: PQMSEAQCSMJNQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.79, ALogP 4.34, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: PQUKTZDZZRYNRP-XYJQQDCNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.55, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3)c2)C1=O
InChIKey: OKLFAFALNDEADG-VJGNERBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.69, ALogP 4.99, HBA 4, HBD 3, PSA 104.53, QED 0.38
Compound (SMILES): NCCc1c[nH]c2c(F)cccc12
InChIKey: QRAWNNQNLQPNIZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): Cc1cccc2c(CCN)c[nH]c12
InChIKey: SGGBZKQTWMKXHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc([N+](=O)[O-])c2)CC1
InChIKey: KESQOYFKTYOFSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 568.68, ALogP 3.97, HBA 9, HBD 1, PSA 128.99, QED 0.25
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MLKUZGWWFQVOBN-IFNZLIBBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccccc3Cl)c2)C1=O
InChIKey: JHABJVKRUFEAOR-XFAFFCHDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.14, ALogP 5.64, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1
InChIKey: KAYSNOPBUSXWOH-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 493.61, ALogP 4.54, HBA 4, HBD 3, PSA 104.11, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)N4CCN(c5nn[nH]n5)CC4)c3)s2)cc1
InChIKey: MNFPBGLVKDAKDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 549.69, ALogP 3.23, HBA 10, HBD 2, PSA 123.24, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: OIDUKCQXSLVEJM-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 424.93, ALogP 4.75, HBA 4, HBD 4, PSA 81.59, QED 0.37
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3cccc(C)c3)c2)C1=O
InChIKey: PEVYWDOOJHNLRB-IARZGTGTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.72, ALogP 5.3, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(C)c(-c2ccccc2)[nH]1
InChIKey: MHMPAOWTBSJJJL-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.61, ALogP 4.9, HBA 4, HBD 3, PSA 95.24, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: KLOMLLAPAMKOJE-GMAHTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.54, ALogP 4.02, HBA 4, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1NC(N)=O
InChIKey: MOFHRCSJJXUHRR-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 552.33, ALogP 0.08, HBA 9, HBD 5, PSA 169.31, QED 0.27
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(F)cc2)nc1-c1ccccc1
InChIKey: AQWPTEYHBXESRD-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.55, ALogP 4.72, HBA 3, HBD 2, PSA 75.01, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: CYIMRRSMRAJFEA-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.54, ALogP 3.97, HBA 4, HBD 3, PSA 112.31, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DKQAXJMPOURSQQ-VFNWGFHPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 425.92, ALogP 4.22, HBA 5, HBD 4, PSA 94.48, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WVYNHNGKKPVPMO-BDYUSTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.61, ALogP 3.99, HBA 4, HBD 3, PSA 118.1, QED 0.38
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YAJPEEZBYVRBIB-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.56, ALogP 3.37, HBA 4, HBD 3, PSA 118.1, QED 0.4
Compound (SMILES): NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: YALMCURVZITNRZ-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.51, ALogP 2.8, HBA 4, HBD 3, PSA 118.1, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: ORFHSHFAWAJFLG-GMAHTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.57, ALogP 3.42, HBA 4, HBD 3, PSA 118.1, QED 0.54
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ncccn3)cc2Cl)c1
InChIKey: HPHUGTTXFHEACH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.86, ALogP 4.78, HBA 6, HBD 1, PSA 72.82, QED 0.46
Compound (SMILES): Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: RFKZLAHCDUPOMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.81, ALogP 4.65, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Clc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1
InChIKey: GJICJCYMPFHBPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 299.79, ALogP 4.34, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Clc1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIKey: UISOVRMNRPVABO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 299.79, ALogP 4.34, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): O=C(O)c1cncc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: UOTZJBMSOVLQAQ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): CNOC(=O)Nc1ccc2c(C#N)cn(C)c2c1
InChIKey: GENPGEBTCIIZTN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 244.25, ALogP 1.73, HBA 5, HBD 2, PSA 79.08, QED 0.79
Compound (SMILES): Cn1cc(C#N)c2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIKey: PLJQQLZBHWTBIW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.37, ALogP 2.85, HBA 4, HBD 1, PSA 74.89, QED 0.81
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1
InChIKey: QUBCQRMRMDXUHX-WJOKGBTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 630.79, ALogP 4.3, HBA 8, HBD 1, PSA 92.81, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCCC2=O)CCC3)cc1
InChIKey: GNLDZONRYOENMG-WJOKGBTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 642.8, ALogP 4.44, HBA 8, HBD 1, PSA 92.81, QED 0.24
Compound (SMILES): CCC[C@H](C(=O)NC/C=C/Cc1ccccc1)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WALSWAQNKBKFPJ-YWPWCQROSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 637.87, ALogP 7.47, HBA 4, HBD 2, PSA 87.74, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1
InChIKey: XCIKLSSUHGYTCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.87, ALogP 5.39, HBA 5, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): CC(=O)N(c1ccc(Cl)cc1)c1ccnc(-c2ccccn2)n1
InChIKey: QBLCZSCCANEYNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.77, ALogP 3.88, HBA 4, HBD 0, PSA 58.98, QED 0.73
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(C)c(-c3ccccc3)[nH]2)cc1
InChIKey: MUDAEJKPSDQRAY-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.59, ALogP 4.59, HBA 4, HBD 2, PSA 84.24, QED 0.44
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(N)cc2)nc1-c1ccccc1
InChIKey: BDXHALCLPNVLSH-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.57, ALogP 4.16, HBA 4, HBD 3, PSA 101.03, QED 0.4
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cc[nH]n3)cc2Cl)c1
InChIKey: IJCQFRPHONNGRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.85, ALogP 4.71, HBA 5, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: WRXRFFUVXFNKGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.87, ALogP 4.36, HBA 7, HBD 2, PSA 98.84, QED 0.44
Compound (SMILES): OC(c1ccc(Cl)cc1)c1ccnc(-c2ccccn2)n1
InChIKey: WUDZCQHMVXIBMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 297.75, ALogP 3.27, HBA 4, HBD 1, PSA 58.9, QED 0.81
Compound (SMILES): Clc1ccc(Cc2ccnc(-c3ccccn3)n2)cc1
InChIKey: PNDLZKHZYHFKEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.75, ALogP 3.78, HBA 3, HBD 0, PSA 38.67, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(C)cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: QGACHVMLSDBCDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.71, ALogP 4.37, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): CCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: VPKYLHQTQYEJLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.39, ALogP 1.11, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCCCCCCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: CWOKTKYGRFERNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 366.53, ALogP 3.06, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): CC(C)=CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: JEUQWJGRSIBHCH-QPIUBJHNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.61, ALogP 6.57, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MIGJPNZBHHEELG-JCSMHIBFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.52, ALogP 5.45, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: LECBEOPAWWJJKS-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.48, ALogP 0.56, HBA 9, HBD 4, PSA 134.42, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(C)c(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: CAMJEDZKEXZNEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 537.71, ALogP 4.37, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: POYSBCQIOOZMFS-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human recombinant sPLA2 G1B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.43, ALogP 2.69, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: DZMJXDNARSAZFB-FMAJSODUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3nnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: MHBAZXJUDZFMFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.67, ALogP 3.45, HBA 8, HBD 1, PSA 98.74, QED 0.37
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(NC(=O)c4ccc(N(C)C)cc4)n[nH]3)c2)CC1
InChIKey: UFWDODPQTYHRKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.62, ALogP 2.72, HBA 7, HBD 2, PSA 114.53, QED 0.47
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)(C(=O)O)CC2)c1
InChIKey: TUFFUEHRXNGQLP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 543.66, ALogP 4.34, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIKey: IAUGVDTWTMEFGP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human recombinant sPLA2 G1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3ccnc(NC(=O)c4ccc(N(C)C)cc4)n3)c2)CC1
InChIKey: NDNLATIKQBVEQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.64, ALogP 3.39, HBA 7, HBD 1, PSA 98.74, QED 0.38
Compound (SMILES): CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: YGYLUOKAHBFLCH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: RVEZBRFQDOVAKL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 334.36, ALogP 2.64, HBA 6, HBD 2, PSA 95.12, QED 0.6
Compound (SMILES): CNCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZDXAKUMDZDXNHH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 348.39, ALogP 2.9, HBA 6, HBD 2, PSA 81.13, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(SCc3cccc(C(=O)Nc4ccccc4)c3)s2)cc1
InChIKey: JTGRBZUCDOIAAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.64, ALogP 6.01, HBA 6, HBD 2, PSA 74.33, QED 0.3
Compound (SMILES): CC1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: IPSSGRBTYPDFKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.69, ALogP 5.63, HBA 6, HBD 1, PSA 65.54, QED 0.43
Compound (SMILES): C[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MYZMHMMNFUUEMD-MWTRTKDXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): Clc1ccc(Oc2ccnc(-c3ccccn3)n2)cc1
InChIKey: DZXBRRWDKOSUON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.72, ALogP 3.98, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChIKey: FBWNMEQMRUMQSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.83, ALogP 4.48, HBA 10, HBD 1, PSA 103.3, QED 0.11
Compound (SMILES): NNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DBXIKHHFPUCMQL-LKCKTBJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.26, ALogP -2.98, HBA 10, HBD 5, PSA 174.43, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: CNRXAYAWNNSNLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.92, ALogP 5.34, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): OCc1nc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cs1
InChIKey: YKQCCMOWWKAYOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.93, ALogP 4.94, HBA 7, HBD 2, PSA 80.16, QED 0.39
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCOCC4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: XUPSVPACFBGLDU-QLBZUPSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561, ALogP -0.34, HBA 12, HBD 4, PSA 178.98, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)OC(CO)CO
InChIKey: YORONRYIMYLVCT-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Potency at CB1 receptor in rat brain by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CO)cc4)s3)cc(C)c2C)CC1
InChIKey: HDWPLUHUCHVGAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 538.7, ALogP 4.1, HBA 7, HBD 2, PSA 102.84, QED 0.44
Compound (SMILES): OCc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)o1
InChIKey: KOKYNLBDBNLOPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.87, ALogP 5.08, HBA 6, HBD 2, PSA 80.41, QED 0.4
Compound (SMILES): NC[C@@H](CC(=O)O)Cc1ccco1
InChIKey: JASKMEUWYOXVFB-SSDOTTSWSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 183.21, ALogP 0.87, HBA 3, HBD 2, PSA 76.46, QED 0.71
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2CSc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIKey: IJDCSVYTXFLAHR-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.71, ALogP 3.59, HBA 9, HBD 2, PSA 126.87, QED 0.2
Compound (SMILES): COc1ccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: NEZKYAFRLQAQTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.71, ALogP 4.07, HBA 8, HBD 1, PSA 95.08, QED 0.42
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1=O
InChIKey: NVCFHGAHJCTWCW-HBMCJLEFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 431.58, ALogP 3.27, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCCCCCC#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: KKFKJVCLZAHRDE-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.59, ALogP 2.12, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: UIUWSHIRBDIYGM-QLEUBDALSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 654.87, ALogP 3.47, HBA 6, HBD 4, PSA 150.54, QED 0.19