lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: UNQMLUWBMWGIRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CCCSCc4ccccc4)[C@@H](O)C3)c[nH]c12
InChIKey: IRUCLXSFZFQSFL-WMZOPIPTSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.55, ALogP 3.05, HBA 6, HBD 3, PSA 91.06, QED 0.51
Compound (SMILES): CCCCNC(=O)c1ccc(-c2cc(OC)c(O)c(OC)c2)cc1
InChIKey: QJEWDGFMVHENFW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 30 mins by Lineweaver-Burke double reciprocal plot analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 329.4, ALogP 3.61, HBA 4, HBD 2, PSA 67.79, QED 0.76
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCF
InChIKey: ADJACMYOQMAGTE-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 499.95, ALogP 5.44, HBA 6, HBD 2, PSA 90.28, QED 0.36
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1cn(CCF)nn1
InChIKey: ZSMLGVFRQDVJPG-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 523.93, ALogP 5.25, HBA 8, HBD 2, PSA 117.75, QED 0.29
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: ZZKXSAXWQIMXAR-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 594.56, ALogP 4.57, HBA 6, HBD 5, PSA 127.76, QED 0.2
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCC2CCCCC2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: CAVQPEZJDPLULZ-BCHFMIIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 517.69, ALogP 3.26, HBA 6, HBD 5, PSA 127.76, QED 0.28
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2c(N2CCNCC2)nc2ccccc12
InChIKey: MTNOUBCHLQPGQW-URGPHPNLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 473.58, ALogP 2.73, HBA 8, HBD 1, PSA 71.45, QED 0.34
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)ccc32)CC1
InChIKey: YDLVCTMUPUAPOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.46, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)CCc3ccc(F)cc32)CC1
InChIKey: WPCKTNFWQWAXOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.46, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)CC[C@@H]1CCN(C)[C@H]21
InChIKey: RIJIUXWTQZLGEH-YGRLFVJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 260.34, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCOC(=O)C1=CN(C)c2cccc(OC(=O)N(C)C)c2C1
InChIKey: XLACNYANFVDSES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.35, ALogP 2.19, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: DZWHJWIZJPROQA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: YVGCLDBDDBQLIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YXEZVHWJNRFKSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-KEVMXDQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIKey: HGEQTKWTBCNJEW-HOCLYGCPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 326.4, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12
InChIKey: QVGIJGPVKMNEPA-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.16
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: HSIDTMLTVRFYGR-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COCCNc1ccc2ncc(-c3ccc(Cl)cc3)n2n1
InChIKey: ROVVLXKULKSDLZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 302.77, ALogP 3.11, HBA 5, HBD 1, PSA 51.45, QED 0.74
Compound (SMILES): COCCNc1ccc2ncc(-c3ccc(F)cc3)n2n1
InChIKey: LDGQYCUDRXOSIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.31, ALogP 2.59, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-IZFXNUPESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)CCc3cccc(F)c32)CC1
InChIKey: PUSOKKSBOOFDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 361.46, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1
InChIKey: CFQOEMCBCQUDPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.45, ALogP 2.62, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1Cl)Oc1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: LMOCORHCUOWHJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 392.89, ALogP 5.9, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YQIPYEQUGQGKAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SC[C@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-FTRNENOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-PQXWDWFGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-ULQDDVLXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-IKGGRYGDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): OCCCNc1ccc2ncc(-c3ccc(F)cc3)n2n1
InChIKey: KGTGBNCUBUBSSR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.31, ALogP 2.33, HBA 5, HBD 2, PSA 62.45, QED 0.71
Compound (SMILES): OCCCNc1ccc2ncc(-c3ccccc3F)n2n1
InChIKey: VNGYFLADMAWYDW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 286.31, ALogP 2.33, HBA 5, HBD 2, PSA 62.45, QED 0.71
Compound (SMILES): c1ccc(-c2cnc3ccc(NCCc4ccccn4)nn23)cc1
InChIKey: YBGIAZIFYKIZCW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: XJBCFFLVLOPYBV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 378.49, ALogP 2.41, HBA 5, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): Nc1nc(Cl)cc(-c2ccccc2)n1
InChIKey: FIPBRZXDWSODDX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.65, ALogP 2.38, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): COC(=O)[C@H](c1ccccc1Br)[C@@]1(C)CCCCN1
InChIKey: RECBJCWVLAXRKA-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 326.23, ALogP 3.24, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1ccccc1OC)[C@@]1(C)CCCCN1
InChIKey: GRAQQBGRYNWPQA-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.36, ALogP 2.48, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COC(=O)[C@H](c1cccc(OC)c1)[C@@]1(C)CCCCN1
InChIKey: WAQPAKBHMIGANH-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.36, ALogP 2.48, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): N=C(Cc1ccccc1)NCC(=O)O
InChIKey: YDYSNTALSBKAPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 192.22, ALogP 0.88, HBA 2, HBD 3, PSA 73.18, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIKey: CZZCSQYFZOHBHP-VAQONORSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 684.72, ALogP -1.77, HBA 15, HBD 8, PSA 234.96, QED 0.12
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)CC2)cc1
InChIKey: FUCQKXQZXQHUSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 235.31, ALogP 1.35, HBA 3, HBD 1, PSA 50.85, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)CC2)cc1
InChIKey: FFHRSLIPOQWUJM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 219.31, ALogP 1.65, HBA 2, HBD 1, PSA 41.62, QED 0.73
Compound (SMILES): CNC(=S)N1CCC(c2ccc(F)cc2)=N1
InChIKey: HUDAYQMTGPVLPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 50950 nM (pChEMBL 4.289999961853027)
Descriptors: MW 237.3, ALogP 1.74, HBA 2, HBD 1, PSA 27.63, QED 0.75
Compound (SMILES): COC(=O)[C@H](c1ccccc1O)[C@@]1(C)CCCCN1
InChIKey: LUZONZHVXSLDSQ-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 263.34, ALogP 2.18, HBA 4, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1cccc(O)c1)[C@H]1CCCCN1
InChIKey: HOICTGCSZRCUDQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1
InChIKey: QFEWAERCGCLJNU-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(O)C(O)Cc1ccccn1
InChIKey: RAOAWTKYEHBLHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 167.16, ALogP 0.07, HBA 3, HBD 2, PSA 70.42, QED 0.67
Compound (SMILES): C=C1C(CC)=C(C#N)C(=O)N1c1cc(Cl)c(Cl)cc1Cl
InChIKey: CAQVLEQDFJYVHE-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.6, ALogP 4.74, HBA 2, HBD 0, PSA 44.1, QED 0.74
Compound (SMILES): CNC(=S)N1CCC(c2cccc(C)c2)=N1
InChIKey: ZCZFBZIGSRTQPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 53380 nM (pChEMBL 4.269999980926514)
Descriptors: MW 233.34, ALogP 1.91, HBA 2, HBD 1, PSA 27.63, QED 0.75
Compound (SMILES): CNC(=S)N1CCC(c2cccc(OC)c2)=N1
InChIKey: ZPNXDNNCXKMSKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 249.34, ALogP 1.61, HBA 3, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1ccc(F)cc1)[C@H]1CCCCN1
InChIKey: XISBAJBPDVRSPG-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): NC(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O
InChIKey: AWLWPSSHYJQPCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 249.23, ALogP 1.03, HBA 4, HBD 3, PSA 122.25, QED 0.55
Compound (SMILES): O=C(O)/C(Cc1ccnc2ccccc12)=N/O
InChIKey: RQUIQZCARLEUHE-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 230.22, ALogP 1.69, HBA 4, HBD 2, PSA 82.78, QED 0.48
Compound (SMILES): CNC(=S)N1CCC(c2ccc(OC)cc2)=N1
InChIKey: ZUNCIBLEATVJNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 249.34, ALogP 1.61, HBA 3, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CNC(=S)N1CCC(c2ccc(C)cc2)=N1
InChIKey: OPONMIJVHXOACD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 233.34, ALogP 1.91, HBA 2, HBD 1, PSA 27.63, QED 0.75
Compound (SMILES): COC(=O)[C@H](c1ccccc1F)[C@H]1CCCCN1
InChIKey: XFYGTQCTCRGJSN-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@H](c1cccc(F)c1)[C@H]1CCCCN1
InChIKey: GKVAYKZYNJEOFY-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(O)CC1NCc2cc3ccccc3nc21
InChIKey: LWAXISBEVMQYIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 228.25, ALogP 1.85, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CNC(=O)c1cc2cc(N(C)C)ccc2cc1C(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VQDVIMZHWHHIRU-SYCXMYCVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells at acidic pH by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1159.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OOMFMXWICUAUGW-AYEMWTTHSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1049.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CGJGYKMDCCYHPJ-VRKXYQOASA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1099.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZIKFNDGSWAGEOZ-WHRWCGRJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1763.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: TVBVLFBAWBXUER-CMGQGHTMSA-N
Target: Tumor necrosis factor receptor superfamily member 10A (SINGLE PROTEIN), Homo sapiens
UniProt: O00220
Assay: Compound was tested for its ability to compete for binding to DR4 using ELISA assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1503.81
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZUZFFRKHESXYBD-JKILKGSJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1237.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CNC(=O)Cc1ccc(N(C)C)cc1C(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFIQOGTVKHTRJT-YJQLAELQSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells at acidic pH by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1123.3
Compound (SMILES): CNC(=S)N1CC(C)C(c2ccc(OC)cc2)=N1
InChIKey: NSGKVBWBZYXZMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 49440 nM (pChEMBL 4.309999942779541)
Descriptors: MW 263.37, ALogP 1.86, HBA 3, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)CC2C)cc1
InChIKey: MDYLCXRXRBUPSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 84640 nM (pChEMBL 4.070000171661377)
Descriptors: MW 249.34, ALogP 1.59, HBA 3, HBD 1, PSA 50.85, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1cccc(C)c1)[C@H]1CCCCN1
InChIKey: NRBMYZAWNJOHPY-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): OC[C@H](c1cccc(F)c1)[C@H]1CCCCN1
InChIKey: AXNMDZNGNYLXHQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 223.29, ALogP 2.04, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIKey: COESHZUDRKCEPA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.98, ALogP 1.87, HBA 3, HBD 3, PSA 83.55, QED 0.79
Compound (SMILES): O=C(O)C1CSC2(CCN(c3ccccc3)CC2)N1
InChIKey: HOCYOFKMVYPCGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.38, ALogP 1.77, HBA 4, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1329.26
Compound (SMILES): CNC(=S)N1CC(C)C(c2ccc(Cl)cc2)=N1
InChIKey: BFQBPNNOKVYJBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells assessed as hydrogen peroxide production after 15 mins by Amplex red assay
Measurement: IC50 = 34810 nM (pChEMBL 4.460000038146973)
Descriptors: MW 267.79, ALogP 2.5, HBA 2, HBD 1, PSA 27.63, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIKey: PTVBRWZQHJAIAX-JBOQNHBVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 625.81, ALogP 5.98, HBA 8, HBD 2, PSA 115.43, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OC(=O)C2CCCCC2)CN1C(=O)OC(C)(C)C
InChIKey: WDOCXNOYIDBITG-PKTNWEFCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 659.82, ALogP 5.41, HBA 9, HBD 2, PSA 149.57, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIKey: ZEIXRPVDVMJLIP-ULNSLHSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 639.79, ALogP 5.5, HBA 8, HBD 2, PSA 132.5, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)OC(C)(C)C
InChIKey: PJBWRSPVKCDCKE-ULNSLHSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 645.84, ALogP 5.88, HBA 8, HBD 2, PSA 132.5, QED 0.15
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: JJZIIHYRMWUFJU-BXUZGUMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 288.22, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): NC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: OUZYXOJONCTZTI-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 287.19, ALogP 2.7, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)nn1)c1cccs1
InChIKey: WIJDBDCYFCOSHK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.32, ALogP 3.42, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): S=C(Nc1ccccc1)Nc1nncs1
InChIKey: CSUHGRXUQXQHRB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.32, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.78
Compound (SMILES): CCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: MJTKQBGLMBYWSU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.31, ALogP 3.86, HBA 5, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): O=C(NOC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIKey: XBZVDYJKCJLDSB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.59, ALogP 3.6, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc([C@@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: WCJGGTAAPIAIJS-PSEQGZRXSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 737.89, ALogP 6.37, HBA 9, HBD 0, PSA 99.24, QED 0.15
Compound (SMILES): COc1ccc([C@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: WCJGGTAAPIAIJS-BBFPSNOWSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 50110 nM (pChEMBL 4.300000190734863)
Descriptors: MW 737.89, ALogP 6.37, HBA 9, HBD 0, PSA 99.24, QED 0.15
Compound (SMILES): COc1ccc(CCN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: HYAMGVKMAKVYBM-XOHWUJONSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Blockade of human HCN4 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 70670 nM (pChEMBL 4.150000095367432)
Descriptors: MW 723.87, ALogP 5.81, HBA 9, HBD 0, PSA 99.24, QED 0.16
Compound (SMILES): CC(=O)OC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: CVQUKTCWORJAAJ-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): NC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: LJLMNWPXAYKPGV-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 218.3, ALogP 1.4, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: NZWRTQOXOOHDTB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.26, ALogP 2.13, HBA 5, HBD 0, PSA 57.01, QED 0.7
Compound (SMILES): COC(=O)CSc1nnc(-c2cccs2)n1C
InChIKey: PITOVAJJEUUPPU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 269.35, ALogP 1.81, HBA 7, HBD 0, PSA 57.01, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccco2)c2nonc12
InChIKey: WJEGDQCORKFUSN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 260.21, ALogP 2.34, HBA 7, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIKey: NVHRBQOZEMFKLD-QRKINALSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymine synthase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 647.64, ALogP 0.94, HBA 9, HBD 7, PSA 239.32, QED 0.11
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
InChIKey: YDPSKBZTMQDVAD-WAQYZQTGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]vasopressin from rat vasopressin V1b receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 604.53, ALogP 6.92, HBA 5, HBD 0, PSA 71.97, QED 0.21
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CC1
InChIKey: JDXZKARLDZENPM-BWBBJGPYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at mGlu1 receptor expressed in CHO cells assessed as myo-[2-3H]Inositol turnover by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CCCCC1
InChIKey: PKIAMLDRUKFNIH-KATARQTJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at mGlu2 receptor expressed in CHO cells assessed as increase of cAMP level
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 241.29, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: OKJVVSRMMOTBCQ-XSFVSMFZSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 597.75, ALogP 6.28, HBA 7, HBD 5, PSA 146.22, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YKPHLXGEPNYRPY-ZIUFDZNVSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1036.23
Compound (SMILES): CCc1ccc([C@@H](C(=O)OC)[C@H]2CCCCN2)cc1
InChIKey: WNIYTNIFAQJHLP-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 261.36, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)O[C@@H](C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIKey: WDFFXIMAZBEPSX-BINMMOPWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 DH012 reverse transcriptase by roche colorimetric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 622.67, ALogP 4.62, HBA 11, HBD 0, PSA 144.64, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIKey: XJYQICZBEPJNOW-JVPYQTOHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 DH012 reverse transcriptase by roche colorimetric assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 636.69, ALogP 5.01, HBA 11, HBD 0, PSA 144.64, QED 0.25
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(O)cc1O
InChIKey: WSGFIWLPAXMNQR-WEVVVXLNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 233.22, ALogP 1.57, HBA 5, HBD 2, PSA 90.55, QED 0.47
Compound (SMILES): S=C(Nc1ccccn1)Nc1ccccc1Cl
InChIKey: ZRDDWFAJQXEXAI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.75, ALogP 3.54, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2F)o1
InChIKey: QTTDZVILKWQZKT-VOTSOKGWSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 263.24, ALogP 3.67, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: JZLDSLKESQBASU-MMHRDHQVSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 608.72, ALogP 3.36, HBA 11, HBD 3, PSA 165.89, QED 0.1
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(O)C[C@H](OC(=O)CCCCCCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: JKVFSBVRCRYJAF-VXSRQGSSSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 664.83, ALogP 4.92, HBA 11, HBD 3, PSA 165.89, QED 0.07