lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: USURLDWGSGIIKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.85, ALogP 5, HBA 7, HBD 3, PSA 119.96, QED 0.4
Compound (SMILES): Nc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: BLOOOKDVZQKAGR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.39, ALogP 3.36, HBA 6, HBD 2, PSA 65.62, QED 0.58
Compound (SMILES): Nc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: DVDWMIOVEWMQFM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.39, ALogP 3.36, HBA 6, HBD 2, PSA 65.62, QED 0.58
Compound (SMILES): Cc1ccc(Sc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: MBQWATUSPVZDJW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.34, ALogP 4.91, HBA 4, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1ccc(Sc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: ADCIMTWTMXLMQC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.33, ALogP 5.46, HBA 2, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): OC(c1cnc(Oc2ccccc2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: YIXVYNMOQWNXDE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.25, ALogP 4.25, HBA 4, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): CCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: NDJLTYJJCSTDDO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 488.66, ALogP 4.92, HBA 7, HBD 2, PSA 70.51, QED 0.35
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KKPXMOIIKXJFCJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.67, ALogP 5.09, HBA 7, HBD 2, PSA 70.51, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)ccc1O
InChIKey: FGTXRWDPSVWTOR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): OC(CNC1CCN(c2ncnc3ccsc23)CC1)COc1ccccc1
InChIKey: LKDUKYSSAMAXEU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1cccc(Cl)c1
InChIKey: FKKNNKHSCLMIDP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.01, ALogP 5.51, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): CCCc1c(-c2nc(-c3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: GJCAVGDUOHZXSO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.62, ALogP 5.68, HBA 9, HBD 0, PSA 94.99, QED 0.23
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3c(F)cccc32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: OZLGGHKRVUNADX-HMMYKYKNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC[C@H]3CO)c1-2
InChIKey: ZAXCRUCBIGQULY-FQEVSTJZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.52, ALogP 4.57, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): c1cncc(-c2cn3c(-c4cccnc4)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: ZQSYIJKUXVZFBC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 449.52, ALogP 4.43, HBA 8, HBD 1, PSA 80.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C1(CCC2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: HURBEFKRLRSDKC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCOc4ccccc43)C2)n1C
InChIKey: KYBVEQYZQWILGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.56, ALogP 3.69, HBA 8, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1N1CCNCC1
InChIKey: NQZCQJSBQXCUGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.57, ALogP 3.12, HBA 6, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCN(CCOC)C(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)ccc1C
InChIKey: XACRTLREPBOVDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 527.67, ALogP 6.38, HBA 5, HBD 2, PSA 88.49, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1
InChIKey: JWLXTDYEUKLSEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 393.45, ALogP 4.24, HBA 6, HBD 0, PSA 63.39, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1Br
InChIKey: KCXXFDOMEZUICG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.35, ALogP 5, HBA 6, HBD 0, PSA 63.39, QED 0.34
Compound (SMILES): Cn1ccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: UDYIAZORXJZVIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 316.29, ALogP 0.81, HBA 6, HBD 2, PSA 88.63, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2[nH]c3ccccc3n2c(=O)c1O
InChIKey: PWLVUDBJYDFOJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.32, ALogP 1.95, HBA 5, HBD 3, PSA 99.49, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: IUEKKZWRWOFGRT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 380.49, ALogP 3.82, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): CC(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RYVUZXMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: YFSPDWGKSWOSRI-OGLRKNTISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 370.52, ALogP 4.29, HBA 4, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CN1CCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)[nH]4)nc23)S1(=O)=O
InChIKey: NQGZIXJQDNIYIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.59, ALogP 1.35, HBA 9, HBD 2, PSA 136.37, QED 0.38
Compound (SMILES): CCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O
InChIKey: GFRCQSXPYRBHLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 479.54, ALogP 5.8, HBA 7, HBD 2, PSA 102.16, QED 0.3
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: KKOLTXLXPAZVAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.46, ALogP 6.25, HBA 6, HBD 2, PSA 92.93, QED 0.3
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C3CNCC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GWVQSXPCYOIETL-KIEWGBFISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 516.46, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIKey: JRIROVRPNSIQFE-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.52, ALogP 4.03, HBA 9, HBD 0, PSA 103.74, QED 0.31
Compound (SMILES): CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2
InChIKey: RUXHFCLYPGECEW-HXUWFJFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.36, ALogP 4.59, HBA 8, HBD 0, PSA 86.67, QED 0.48
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](c1ccncc1)N(C(C)=O)c1ccccc1-2
InChIKey: ITACOTSJBLRKEB-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.47, ALogP 3.88, HBA 7, HBD 0, PSA 81.1, QED 0.62
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](c1ccccc1OC)N(C(C)=O)c1ccccc1-2
InChIKey: RXDYOYPOBTVZOR-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.51, ALogP 4.49, HBA 7, HBD 0, PSA 77.44, QED 0.56
Compound (SMILES): CCC(=O)Oc1ccc(Cl)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIKey: AGUDNUFHSNLDRP-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 484.97, ALogP 5.06, HBA 8, HBD 0, PSA 94.51, QED 0.28
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(OC)ccc1OC
InChIKey: CDPVYCIOKAJKLS-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.51, ALogP 4.11, HBA 8, HBD 0, PSA 86.67, QED 0.55
Compound (SMILES): CCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(C)=O
InChIKey: NHEZTANEKDITFC-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.48, ALogP 4.1, HBA 7, HBD 0, PSA 77.44, QED 0.6
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: GOLSCVHUFZHNTO-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.88, ALogP 4.36, HBA 6, HBD 0, PSA 68.21, QED 0.6
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnc(NC3CCC3)s2)nc(-c2ccccn2)n1
InChIKey: MACIJGKZPVBFCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.94, ALogP 5.95, HBA 6, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: BEBZPLUXTCGKDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.93, ALogP 5.8, HBA 6, HBD 1, PSA 63.59, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnc(Cl)c1
InChIKey: RCBPKJSWTWFJMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523, ALogP 3.44, HBA 9, HBD 2, PSA 117.63, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cncnc1
InChIKey: XJKQXGOQMQUXFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.54, ALogP 2.18, HBA 10, HBD 2, PSA 130.52, QED 0.55
Compound (SMILES): CS(=O)(=O)OCCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ODJOPXDFBNAQCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 497.54, ALogP 2.3, HBA 12, HBD 1, PSA 152.66, QED 0.22
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-MJDOQFAISA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CO[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: JWPAQNWRVBSCDZ-GHFBSRBJSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of human recombinant C-terminal Sucrase-isomaltase by Lineweaver-Burk plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.39, ALogP -4.21, HBA 8, HBD 7, PSA 150.84, QED 0.22
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccco3)nc2c1
InChIKey: QYBKVSZHIRENLV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.34, ALogP 5.6, HBA 4, HBD 1, PSA 47.29, QED 0.38
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccccc3)nc2c1
InChIKey: REZBXYOPCMKVPR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.38, ALogP 6.01, HBA 3, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SCTHKCGXMXTKHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.151 nM (pChEMBL 9.819999694824219)
Descriptors: MW 415.54, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: UHNTXNSIJZQVSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.0447 nM (pChEMBL 10.350000381469727)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: TVCLMCWUAJMAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: HYCZAQRZEQWOCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.341 nM (pChEMBL 9.470000267028809)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#Cc1cccc(C(=O)N2CCc3nc(-c4ccccn4)oc3C2)c1
InChIKey: KYCVZLHIXRCVIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.35, ALogP 2.81, HBA 5, HBD 0, PSA 83.02, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: CKEAIXVVMPJFFT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.64, ALogP 7.82, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): CCCCCCCCn1cc(CN(C(C)C)C(C)C)c2cc(-c3cccc(C)c3)ccc21
InChIKey: FJEZEPBZJBVWOK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.7, ALogP 8.6, HBA 2, HBD 0, PSA 8.17, QED 0.26
Compound (SMILES): N[C@H](Cc1ccc(Br)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: RKNMHEJTFILSBR-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.35, ALogP 2.61, HBA 5, HBD 1, PSA 75.35, QED 0.68
Compound (SMILES): N[C@H](Cc1ccccc1Cl)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: OHXQFFUUYPZRSE-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12
InChIKey: COZRJRQGTYHRBB-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.9, ALogP 2.14, HBA 5, HBD 2, PSA 91.14, QED 0.7
Compound (SMILES): CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12
InChIKey: GZDYURDDXXJAFS-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.93, ALogP 2.39, HBA 5, HBD 2, PSA 91.14, QED 0.67
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2c(Cl)cccc2Cl)CC1
InChIKey: VGIJVSYPYAPSAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: ONNVDWDSGPRNRH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.79, ALogP 3.88, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DPJZJKZKPMESQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.35, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(F)c(N)c3c2OCCO3)CC1
InChIKey: WLHFUBIRAHRPHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.334 nM (pChEMBL 9.479999542236328)
Descriptors: MW 366.43, ALogP 2.85, HBA 6, HBD 1, PSA 74.02, QED 0.62
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OCF)c2)CC1
InChIKey: BVDPGNIRFHUQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.334 nM (pChEMBL 9.479999542236328)
Descriptors: MW 338.42, ALogP 3.24, HBA 5, HBD 1, PSA 64.79, QED 0.58
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ccccc4F)nn3)CC2)CN1c1cccnn1
InChIKey: APHCYXNTHOOUHH-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 434.48, ALogP 4.07, HBA 7, HBD 1, PSA 93.13, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4cc(F)cc(F)c4)nn3)CC2)CN1c1cccnn1
InChIKey: MVPOCFZDEVKWFO-CWSKOGRWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 452.47, ALogP 4.21, HBA 7, HBD 1, PSA 93.13, QED 0.62
Compound (SMILES): Cc1nc(N)nc2c1nc(-c1cnn[nH]1)c(=O)n2C(C)C
InChIKey: NNIXEZRKBWATCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 286.3, ALogP 0.44, HBA 8, HBD 2, PSA 128.26, QED 0.7
Compound (SMILES): COc1ncccc1-c1nc2c(C)nc(N)nc2n(C(C)C)c1=O
InChIKey: VSXXFSSAABKDHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.36, ALogP 1.73, HBA 8, HBD 1, PSA 108.81, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1
InChIKey: QERFJHUBLDEEJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.36, ALogP 1.73, HBA 8, HBD 1, PSA 108.81, QED 0.78
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: IIYYQOZHFJZHJP-XMMPIXPASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.68, ALogP 3.52, HBA 8, HBD 3, PSA 111.82, QED 0.3
Compound (SMILES): CNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: CMXNRTCHXFCWOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.44, ALogP 2.3, HBA 6, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.57, ALogP 2.13, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1
InChIKey: PQUNMNGRCLHJOJ-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4457 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1
InChIKey: DDSJVMZLEUXJNA-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 477.6, ALogP 4.4, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(S(C)(=O)=O)c3)nc3c2cnn3C)c1
InChIKey: WYYXMFHLZUHECE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.47, ALogP 3.19, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(C(N)=O)c3)nc3c2cnn3C)c1
InChIKey: JVIVKCOJUDVVSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.4, ALogP 2.88, HBA 7, HBD 2, PSA 107.95, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: FEWVTSJMUVJBFL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.72, ALogP 5.13, HBA 8, HBD 1, PSA 66.41, QED 0.37
Compound (SMILES): CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: XFOVLZCCWBZMHW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.56, ALogP 2.88, HBA 9, HBD 2, PSA 84.43, QED 0.64
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3C(N)=O)CC2)ncc1Br
InChIKey: AFIJXYCMAIKLGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: LOYHBPLQFXFEPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): O=C(O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: IGXYNXLDPYRZLG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.38, ALogP 3.48, HBA 6, HBD 2, PSA 76.9, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1N1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: YUYVUYQOYLTECB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 455.38, ALogP 3.48, HBA 6, HBD 2, PSA 76.9, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: RBWRGCOAUNBUBQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 459.31, ALogP 4.31, HBA 5, HBD 1, PSA 67.26, QED 0.7
Compound (SMILES): CC(C)c1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: LCEDLVNAZPHDLS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.68, ALogP 5.48, HBA 7, HBD 2, PSA 70.51, QED 0.32
Compound (SMILES): N#Cc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: YTDOMMMKOKIYBM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.61, ALogP 4.23, HBA 8, HBD 2, PSA 94.3, QED 0.39
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4ccsc34)CC2)cc1
InChIKey: MJAPJSPPUBJLHZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.5, ALogP 2.4, HBA 8, HBD 3, PSA 90.74, QED 0.56
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4ccsc34)CC2)ccc1O
InChIKey: QDRWSPZEWFBUHM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(Cl)cc1
InChIKey: NPIULHQZTJCEEG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 534.01, ALogP 5.51, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): CCCc1c(-c2nc(Cc3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: SKEBJINBVARVMV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.65, ALogP 5.61, HBA 9, HBD 0, PSA 94.99, QED 0.22
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC(N(C)C)CC3)c1-2
InChIKey: IDCWDTUFGXJWSF-UQQQWYQISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.59, ALogP 5.14, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)c(F)c32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: NDOIBVRCWMXUFW-JXAWBTAJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.48, ALogP 5.2, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(Br)ccc43)C2)n1C
InChIKey: SSMBSCUSIUNOPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4c(Br)cccc43)C2)n1C
InChIKey: MGQKWJNIGIMBFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(N(C)C)cc4)o3)cc2)cc1N1CCNCC1
InChIKey: LECBWQAIQHJLQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 533.65, ALogP 4.29, HBA 8, HBD 2, PSA 99.94, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCCC1=CCCCC1
InChIKey: PCTKHVOLQLQDTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 549.72, ALogP 7.9, HBA 4, HBD 3, PSA 88.05, QED 0.2
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3)nnc12
InChIKey: IGCPVOMHJUWJPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.38, ALogP 4.08, HBA 7, HBD 0, PSA 103.29, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n2cnnc12
InChIKey: HNOUZFKINZLJHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.28, ALogP 2.51, HBA 5, HBD 0, PSA 60.15, QED 0.53
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: HQMNUAYMHIKWLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 366.35, ALogP 1.96, HBA 6, HBD 2, PSA 88.63, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2cc(-c3ccccc3)[nH]n2c(=O)c1O
InChIKey: NPUMAGFMQVVVNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.36, ALogP 2.46, HBA 5, HBD 3, PSA 99.49, QED 0.51
Compound (SMILES): CCCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: FZPKLZHGBRKKCP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 394.52, ALogP 4.21, HBA 5, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): CCCCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: LHSWZGXDIPQNGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B receptor
Measurement: Ki = 8357 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.55, ALogP 4.6, HBA 5, HBD 0, PSA 59.73, QED 0.49
Compound (SMILES): Cc1ccccc1C(C)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IQTXUDCVFFYTOM-XZDKLRSVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.49, ALogP 4.23, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCc3ccccc32)c1
InChIKey: YLGCOVVLUSGKGA-BWPRRIHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.5, ALogP 4.24, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): O=C1OCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12
InChIKey: UWKBMEKSJZFOCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506.49, ALogP 2.31, HBA 9, HBD 2, PSA 125.29, QED 0.42
Compound (SMILES): O=C1CCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12
InChIKey: HCZDBKNKNRZDJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 504.52, ALogP 2.48, HBA 8, HBD 2, PSA 116.06, QED 0.43
Compound (SMILES): CCc1nn(-c2ccccc2C)c(Nc2ccccc2C(=O)O)c1-c1ccc2nccnc2c1
InChIKey: OBJRSTSEGOUTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.51, ALogP 5.8, HBA 6, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): Cc1ccccc1-n1ncc(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: NWINZOCTHZKZML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.46, ALogP 5.23, HBA 6, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H](N)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-HNDHONNRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CCSc1nnc2c(n1)O[C@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2
InChIKey: LAVMXSBHJKYNFO-HXUWFJFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 392.48, ALogP 4.4, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): CCSc1nnc2c(n1)O[C@H](c1cccnc1)N(C(C)=O)c1ccccc1-2
InChIKey: KLDLGZNELWNYHL-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.45, ALogP 3.49, HBA 7, HBD 0, PSA 81.1, QED 0.64
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIKey: XYGBXUJDFGQTQH-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.42, ALogP 3.84, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1c(C)[nH]c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIKey: PWEWQJZOEZMGCY-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.49, ALogP 4.49, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC
InChIKey: FGCHSNZLMGFCIE-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.41, ALogP 5.26, HBA 7, HBD 0, PSA 77.44, QED 0.44
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(C)n1
InChIKey: UBGNGZWBANPGTD-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.5, ALogP 4.19, HBA 7, HBD 0, PSA 81.1, QED 0.6
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cccn1C)N(C(=O)CC)c1ccccc1-2
InChIKey: ZQOKIPNOMBSMFP-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.49, ALogP 3.82, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2
InChIKey: VNDMADWAKCPECM-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.38, ALogP 4.87, HBA 7, HBD 0, PSA 77.44, QED 0.49
Compound (SMILES): CC[C@H](C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: STSWOANFFVWUHF-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.96, ALogP 6.19, HBA 6, HBD 1, PSA 63.59, QED 0.4
Compound (SMILES): CC[C@@H](C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: STSWOANFFVWUHF-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.96, ALogP 6.19, HBA 6, HBD 1, PSA 63.59, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnnc1
InChIKey: FFDWULSGZGFIQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.54, ALogP 2.18, HBA 10, HBD 2, PSA 130.52, QED 0.55