lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccccc2)nc1-c1ccccc1
InChIKey: PYZJCIQLZQUISG-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 436.56, ALogP 4.58, HBA 3, HBD 2, PSA 75.01, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: UMFWCDGSRAJLJX-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.49, ALogP 3.7, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: WIEPDHSIJOOHOZ-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 466.59, ALogP 4.6, HBA 4, HBD 3, PSA 95.24, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)c1
InChIKey: VWZPFUCWXLUAGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 440.59, ALogP 4.46, HBA 6, HBD 1, PSA 65.54, QED 0.55
Compound (SMILES): Cc1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIKey: LUFGLBRBPWCPQS-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.37, ALogP 4, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(Sc2ccnc(-c3ccccn3)n2)cc1
InChIKey: YLQSGJISLYRZQB-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C(=O)Nc1ccc2c(C#N)c[nH]c2c1)c1ccccc1
InChIKey: QBNNBKXETLRTHU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 290.33, ALogP 3.71, HBA 2, HBD 2, PSA 71.92, QED 0.75
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(C#N)cc2)nc1-c1ccccc1
InChIKey: SIDLOQOIPXBKEU-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 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.57, ALogP 4.45, HBA 4, HBD 2, PSA 98.8, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: JARTXWOOWGRPPV-AHWVRZQESA-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.64, ALogP 3.64, HBA 5, HBD 3, PSA 121.18, QED 0.35
Compound (SMILES): Fc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1F
InChIKey: SBFACNJRXPIVQP-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.32, ALogP 3.97, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): Clc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1Cl
InChIKey: OHXDZMRKYJSXLE-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.23, ALogP 5, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: MCJCTENLQZJLMM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 248.28, ALogP 3.62, HBA 2, HBD 1, PSA 48.81, QED 0.77
Compound (SMILES): CN(C(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1
InChIKey: ORUCRRGKIQFDCZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 342.4, ALogP 4.9, HBA 2, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): CS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KJDFHCUXSFQUTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 609.08, ALogP 4.23, HBA 8, HBD 3, PSA 135.2, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(=O)C(C)C)CCC3)cc1
InChIKey: APVPAEUTGJXHOF-WJOKGBTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 645.8, ALogP 5.02, HBA 9, HBD 1, PSA 98.8, QED 0.17
Compound (SMILES): COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: ZBADYPWHOVIUSC-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 603.76, ALogP 4.85, HBA 8, HBD 1, PSA 81.73, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(CO)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: VKWOCVJTQUKHNU-AHWVRZQESA-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 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.56, ALogP 3.77, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): OCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KLYDITFOXCQQER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.9, ALogP 4.88, HBA 6, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1=O
InChIKey: KRWRGTSQDVTHAM-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 574.69, ALogP 6.01, HBA 4, HBD 3, PSA 104.53, QED 0.29
Compound (SMILES): CONC(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: XYNMCCVGHHUPIU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.3, ALogP 2.91, HBA 3, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C(NOCc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: AEXHDVQUMQTOMN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.4, ALogP 4.48, HBA 3, HBD 3, PSA 79.04, QED 0.46
Compound (SMILES): NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: KLTQGAMYJOKNCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.91, ALogP 4.85, HBA 6, HBD 2, PSA 85.95, QED 0.4
Compound (SMILES): CNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIKey: BIMWWEYHEVYXDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.96, ALogP 4.82, HBA 6, HBD 3, PSA 101.06, QED 0.3
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(NN3CCCCC3)c2)C1=O
InChIKey: DWCYHFXPVUXQIQ-NXCFDTQHSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.73, ALogP 4.06, HBA 5, HBD 3, PSA 107.77, QED 0.39
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: HEPQZLAAWOEYMZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.41, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.6
Compound (SMILES): Cc1[nH]c2cc(NS(=O)(=O)c3ccccc3)ccc2c1-c1ccncc1
InChIKey: MIVPQDBOVXVFGV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.44, ALogP 4.34, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: OSAJTADHDCHSBF-BDYUSTAISA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.57, ALogP 4.48, HBA 4, HBD 2, PSA 92.08, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: SJEOECKFMZUIFE-UXFYUNLUSA-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 = 557 nM (pChEMBL 6.25)
Descriptors: MW 461.91, ALogP 0.68, HBA 10, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): NC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: ABGDLYABGFCQLB-CTWCOEIASA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.31, ALogP 0.33, HBA 9, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CN1C(=O)C(Cc2ccc(-c3ccncc3)cc2)NC(=O)c2cc(Cl)ccc21
InChIKey: SWCCSBOPPYKDCE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 μL, ROCK-II (h, amino acids 11-552) (5-10 mU) was incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 μM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and [γ-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filter-mat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.86, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: XWMBOIHOSOSNTR-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 501.61, ALogP 2.92, HBA 5, HBD 3, PSA 135.17, QED 0.37
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1NS(C)(=O)=O
InChIKey: MHKLYHIJZQFICG-VPFIQFBESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.41, ALogP -2.21, HBA 10, HBD 4, PSA 160.36, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NNC(=O)c2ccc3oc4ccccc4c3c2)c1
InChIKey: UXXPEXRUDBPEKG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.43, ALogP 3.52, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)OC(CO)CF
InChIKey: HCGOPKFMCSVFLY-XWOKAZNOSA-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 394.57, ALogP 6.25, HBA 3, HBD 1, PSA 46.53, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccc3oc4ccccc4c3c2)cc1
InChIKey: ZOIXTRCEGYWYKU-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.43, ALogP 3.52, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1Cl)c1ccc2oc3ccccc3c2c1
InChIKey: OENQPFUXCWVGIQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.84, ALogP 3.86, HBA 4, HBD 2, PSA 88.41, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@@H](CCC)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: FDEFDXFJLXEOFS-YPKYBTACSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 563.78, ALogP 6.47, HBA 4, HBD 2, PSA 87.74, QED 0.24
Compound (SMILES): Cc1cccc(S(=O)(=O)NNC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: HONWLRZBYNMVBR-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.83, ALogP 2.75, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1Cl)c1cc2cc(Cl)ccc2[nH]1
InChIKey: IZYLAGKQCFJFQX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.24, ALogP 3.1, HBA 3, HBD 3, PSA 91.06, QED 0.6
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccc2oc3ccccc3c2c1
InChIKey: JAPUVWLLWGHBIY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.4, ALogP 3.21, HBA 4, HBD 2, PSA 88.41, QED 0.54
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FMEATHLTTIYICN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.8, ALogP 3.46, HBA 3, HBD 3, PSA 91.06, QED 0.57
Compound (SMILES): NCC1(CS(=O)O)CCCCC1
InChIKey: HJOPITXJYDHFDF-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 191.3, ALogP 1.12, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): NCC1(CS(=O)(=O)O)CCCCC1
InChIKey: SRFGZWYLQJNPEF-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 207.29, ALogP 0.78, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human Itk using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 621.87, ALogP 6.13, HBA 7, HBD 2, PSA 94.64, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCC(=O)O)CCC3)cc1
InChIKey: FMXZUNZJIFSWPW-MUUNZHRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 603.72, ALogP 4.29, HBA 8, HBD 2, PSA 109.8, QED 0.25
Compound (SMILES): Cc1ccccc1S(=O)(=O)NNC(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ZBOGPXKPVPRTSU-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.43, ALogP 3.52, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: BAWQKVHSJHWTRC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 376.44, ALogP 3.7, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SLNHSOFGYCRHGJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.47, ALogP 3.73, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CCOc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: WKXZWMBKNKUUKW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 395.89, ALogP 6.08, HBA 3, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12
InChIKey: RFRYEGZKLVLBMV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(N)cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: JRONIANGPGCJCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 538.7, ALogP 3.64, HBA 8, HBD 2, PSA 111.87, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
InChIKey: SYHBIJWOUCBHHI-SBHLPTFISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 766.86, ALogP 2.87, HBA 8, HBD 4, PSA 183.32, QED 0.22
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc4c(c3)OCO4)c2)C1=O
InChIKey: NDGJFVLCWLEVLI-NXCFDTQHSA-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 550.7, ALogP 4.72, HBA 6, HBD 3, PSA 122.99, QED 0.35
Compound (SMILES): COc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: JVBVKXAKEJVTLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 381.86, ALogP 5.69, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(-c3c(-c4ccccc4)oc4ccccc4c3=O)cc2)oc2ccccc12
InChIKey: DKAAIRCEBVCHAT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: PWLXYMGBWZKORD-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.13, ALogP 5.78, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): Brc1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIKey: GOUWEKQNTSGAGA-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 344.24, ALogP 4.45, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIKey: QDQLHDJCSXWHHL-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): CCC[C@H](C(=O)NCc1ccco1)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: NAOBDSXNSJKRDB-QAXCHELISA-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 587.76, ALogP 6.46, HBA 5, HBD 2, PSA 100.88, QED 0.23
Compound (SMILES): CCC[C@H](C(=O)NC1CCCC1)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: OZFRJXULYOPTLW-QAXCHELISA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 575.79, ALogP 6.61, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: HIAOHWNJALUKDL-NGNWLLNHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 726.92, ALogP 2.71, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: YLDHRDIOVUTLTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human Itk using GST-SLP-76 as peptide substrate incubated for 10 mins in presence of [gamma-33P]ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.68, ALogP 4.06, HBA 7, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3ccc(OC)cc3)c2)C1=O
InChIKey: XWSQQWFCGXQTQO-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.72, ALogP 5, HBA 5, HBD 3, PSA 113.76, QED 0.33
Compound (SMILES): Cc1cccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)n1
InChIKey: ROXGFQYZOZRHGK-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.26, ALogP 5.31, HBA 4, HBD 0, PSA 38.67, QED 0.6
Compound (SMILES): Fc1ccc(-c2nccc(Sc3ccc(Cl)c(Cl)c3)n2)nc1
InChIKey: WIVNCNFPFSEZJX-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.22, ALogP 5.14, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(CSc3sc(NC(=O)c4ccc(N(C)C)cc4)nc3C)c2)CC1
InChIKey: QMEDNEYWSPIHTH-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 537.71, ALogP 4.37, HBA 7, HBD 1, PSA 85.85, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2csc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)n2)CC1
InChIKey: YBPAGGHUVVECGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.7, ALogP 3.51, HBA 9, HBD 1, PSA 98.74, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: VYKCTPSUYCZVGL-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.49, ALogP 3.41, HBA 4, HBD 3, PSA 95.24, QED 0.62
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DNYHEVPHQAGYME-CMJOXMDJSA-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.94, ALogP 4.53, HBA 5, HBD 5, PSA 118.89, QED 0.3
Compound (SMILES): C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BGFUXHUMITWARX-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 424.93, ALogP 4.83, HBA 4, HBD 4, PSA 81.59, QED 0.4
Compound (SMILES): Clc1ccc(Sc2ccnc(-c3ccccn3)c2)cc1Cl
InChIKey: UELNGFMXPALPOW-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 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.24, ALogP 5.6, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CC(/C=C/[C@H]1CCCN1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: MNVPYFNLMYKEKF-JFCAQSKFSA-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 367.53, ALogP 5.59, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)o2)CC1
InChIKey: YCQUGZCSTKDMCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.65, ALogP 3.65, HBA 8, HBD 1, PSA 98.99, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: BRPLIQAYHUTTTE-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.53, ALogP 4.27, HBA 3, HBD 2, PSA 75.01, QED 0.5
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CCNC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NC)ncnc32)O[C@@H]1C(=O)NC
InChIKey: XYDCRUKOYCJJEW-GQYFUAMRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 378.39, ALogP -1.44, HBA 9, HBD 5, PSA 155.32, QED 0.42
Compound (SMILES): O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1ccc2oc3ccccc3c2c1
InChIKey: ZRUCMWBZZMFHEC-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 400.84, ALogP 3.86, HBA 4, HBD 2, PSA 88.41, QED 0.51
Compound (SMILES): Cc1nc[nH]c1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: XMXQTAXOTWDYTP-QUCCMNQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.51, ALogP 2.02, HBA 5, HBD 3, PSA 119.9, QED 0.52
Compound (SMILES): Cc1nccn1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FSIREUUIWZPQTN-UXHICEINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.51, ALogP 1.95, HBA 6, HBD 2, PSA 109.04, QED 0.59
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@]1(Cc2ccccc2)CCCC2N(C1=O)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC21CCCC1
InChIKey: JCDYDSNMIMDUJL-MTFKKOOHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human bradykinin B2 receptor transfected in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1332.6
Compound (SMILES): Nc1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: JDGXRZSZWVUFMN-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 225.25, ALogP 3.39, HBA 3, HBD 2, PSA 59.39, QED 0.62
Compound (SMILES): CNc1ccc(-c2cc3cc(OC)ccc3o2)cc1
InChIKey: UPVZXZTUTQNNFR-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 253.3, ALogP 4.15, HBA 3, HBD 1, PSA 34.4, QED 0.76
Compound (SMILES): CNc1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: ZNESXKIPTICLME-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 239.27, ALogP 3.85, HBA 3, HBD 2, PSA 45.4, QED 0.71
Compound (SMILES): COc1ccc2oc(-c3ccc(N(C)C)cc3)cc2c1
InChIKey: KKKKLHNEZMGUPC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 267.33, ALogP 4.17, HBA 3, HBD 0, PSA 25.61, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: ZEWYMVJDOSXOEG-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 253.3, ALogP 3.87, HBA 3, HBD 1, PSA 36.61, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: JCKMZSJSOWBXBS-WZFFGLSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 747.82, ALogP -0.06, HBA 13, HBD 9, PSA 308.87, QED 0.06
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCCN(C(=O)/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: VIZAAKZNZOJRNG-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.55, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CC(/C=C/CNc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: NODDTTLQMMNKAJ-QCTDOKRBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.48, ALogP 5.28, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): NCC(CC(=O)O)Cc1cccs1
InChIKey: BSTBHLRENZEVEM-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 199.28, ALogP 1.34, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): CCC(O)(CC)c1cc(F)cc(OCc2ccc3c(-c4ccoc4)cc(=O)oc3c2)c1
InChIKey: SYSAVWZJCBIDKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.45, ALogP 5.78, HBA 5, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2ccc(COc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: OMQQHOOVZKMQNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.37, ALogP 6.63, HBA 4, HBD 1, PSA 59.67, QED 0.23
Compound (SMILES): CC(/C=C/CN(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: MUAWNZBLKUQMAM-HMSDUJDUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 343.51, ALogP 5.3, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: PQPQJCKYWXRQJD-DWLYSLLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.54, ALogP 5.7, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: TXEFMFGXKKPZEW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.16, ALogP 6.11, HBA 5, HBD 2, PSA 82.11, QED 0.31
Compound (SMILES): CC(C)(C(=O)O)N1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)C1
InChIKey: QIDWKMNIWOOQON-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.14, ALogP 5.72, HBA 5, HBD 2, PSA 82.11, QED 0.34
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)c2cc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)ccc2o1
InChIKey: QKMNIOZVBCUHRZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.41, ALogP 7.2, HBA 4, HBD 1, PSA 50.44, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: MXKGVBYJIUTPDZ-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.48, ALogP -0.47, HBA 10, HBD 5, PSA 154.65, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKQWLDZBJGNXHZ-MOROJQBDSA-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: MZPCVKUJIVUKFS-WJESWFQVSA-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 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.45, ALogP -0.86, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4ccccc4[N+](=O)[O-])nc32)[C@H](O)[C@@H]1O
InChIKey: KGJGOXOKAVSJGV-PCUSSDDASA-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 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KNJFZQGPIMLBJM-QPXQOZNCSA-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 466.5, ALogP 0.42, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-MWEFJKQRSA-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 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)C1CCCCC1)C2
InChIKey: PUAFUZDTMVHXBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.43, ALogP 1.5, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc([N+](=O)[O-])c4)nc32)[C@H](O)[C@@H]1O
InChIKey: LEVYHWDETTZZKX-PCUSSDDASA-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 511.5, ALogP 0.01, HBA 12, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QXYKBAKDCVFRMY-QPXQOZNCSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 450.5, ALogP 0.61, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#C[C@H](C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: CFAZRMAXEYJQGT-JPLXVROMSA-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 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.43, ALogP -1.25, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: PFHQSNAQKZORAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.34, ALogP 0.33, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: ZTRWXFFYFBYLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.37, ALogP 0.72, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GSDOCCQCQXIOCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.33, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
InChIKey: KYFXISLAEBFZFO-NJPHHMIOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H5N1 neuraminidase
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 464.43, ALogP 3.67, HBA 9, HBD 5, PSA 157.66, QED 0.36
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)O)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: PIJFDUYGIMMLFG-PCUSSDDASA-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.51, ALogP -0.2, HBA 11, HBD 6, PSA 191.95, QED 0.23
Compound (SMILES): Nc1ccccc1C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: IARDESHMMYHYBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(C(=O)OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: QHIQMROZSSKKAH-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 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.53, ALogP -0.11, HBA 12, HBD 5, PSA 180.95, QED 0.21
Compound (SMILES): CCCCCCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIKey: UDVMICRJXWINTB-ZKYGTFQSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 441.7, ALogP 8.04, HBA 2, HBD 1, PSA 40.54, QED 0.2
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CO)ccn23)n1
InChIKey: QVEVYHQKHWTDCI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 335.34, ALogP 2.67, HBA 6, HBD 2, PSA 89.33, QED 0.6
Compound (SMILES): CCCCN(C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIKey: KQRUCMPFAOHXEQ-WEGNKRRCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.6, ALogP 6.4, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: XQWATEKYOOFROO-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 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: PTARQPWAPBTGAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.9, ALogP 5.57, HBA 5, HBD 2, PSA 73.06, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIKey: GEOZIXJKQJZEIY-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 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 496.52, ALogP 0.11, HBA 11, HBD 5, PSA 163.88, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)s2)CC1
InChIKey: RVSKMYIRDKWVJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.71, ALogP 4.12, HBA 8, HBD 1, PSA 85.85, QED 0.46
Compound (SMILES): CC(/C=C/CN(c1cc(C(C)(C)C)cc2c1CCC2(C)C)C(C)C)=C\C(=O)O
InChIKey: ATXJSKRTXBCBTN-BFHPBESDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.58, ALogP 6.01, HBA 2, HBD 1, PSA 40.54, QED 0.48