lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCCCC2)c1
InChIKey: QHGDIVQNYIWTEJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.59, ALogP 6.35, HBA 5, HBD 2, PSA 71.42, QED 0.33
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cc(F)cc(F)c4)C[C@H]23)CC1
InChIKey: XVMIPCZPIBRRNE-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.03, ALogP 5.35, HBA 3, HBD 1, PSA 38.82, QED 0.53
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(F)c(F)c4)C[C@H]23)CC1
InChIKey: XJFGBAZCWHREIV-CMTYHFORSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 521.03, ALogP 5.35, HBA 3, HBD 1, PSA 38.82, QED 0.53
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(O)c(C)c34)ccc2[nH]1
InChIKey: NBBOVDMBSDVVFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.3, ALogP 3.46, HBA 5, HBD 2, PSA 75.44, QED 0.59
Compound (SMILES): CC(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIKey: MMPCJAIOYQCPDZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.32, ALogP 3.95, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: RWUSOKGVCNRFRC-FCHUYYIVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 458.51, ALogP 4.06, HBA 4, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: QXIJKQBZACKAMG-OROMBRFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by voltage clamp assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.61, ALogP 5.31, HBA 4, HBD 1, PSA 62.61, QED 0.48
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCN5CCCCC5)c(C)c34)ccc2[nH]1
InChIKey: JOPYKTLQPXTHOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.52, ALogP 5.01, HBA 6, HBD 1, PSA 67.68, QED 0.41
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(C)CC1
InChIKey: JNJDNJHSLSAXOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.42, ALogP 3.47, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCN(C)[C@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-JTHBVZDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChIKey: LXTKNVLLWOLCOV-JSGCOSHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Oc4ccccc4)cc3)c2cc1OC
InChIKey: KVDZJYLUBBYJIX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.43, ALogP 5.66, HBA 6, HBD 1, PSA 78.91, QED 0.44
Compound (SMILES): CCNCCCCCc1c[nH]cn1
InChIKey: DJKRSNUQFVHUTB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCNCCCCCc1c[nH]cn1
InChIKey: UKCSSOGUCSSDDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)NCCCCCc1c[nH]cn1
InChIKey: ZXIIHOHNYIUMNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: RNOFCYDKMWTQIE-ONDZYYNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 557.64, ALogP 5.7, HBA 4, HBD 1, PSA 62.61, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)OCCC4CCCCC4)cc3)c2cc1OC
InChIKey: NVXYJRPMNZXXML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.54, ALogP 6.56, HBA 6, HBD 1, PSA 78.91, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)C4CCCCC4)cc3)c2cc1OC
InChIKey: UNMJHOVRTAPNDI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.58, ALogP 5.44, HBA 6, HBD 2, PSA 81.71, QED 0.47
Compound (SMILES): CCCCNCCCCCc1c[nH]cn1
InChIKey: MEOKXROUBIRKJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 209.34, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: WLUZOJOVKWULKI-RHOKYPOASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1304.5
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: XNWVYZZWBNGTNF-IYHXNZRSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1362.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: NZGHXKMUEBZPLG-IDVSLJNHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.75, ALogP 5.71, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIKey: PADYOFAOFXVOGM-ONDZYYNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.62, ALogP 6.94, HBA 3, HBD 1, PSA 59.37, QED 0.29
Compound (SMILES): CN(C)CCC(NC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: YRADGJJCFQKTIE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.83, ALogP 3.76, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc([C@]23CC[C@@H](N(CCc4ccccn4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1
InChIKey: ORLUXGKGJLFCBT-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.05, ALogP 5.47, HBA 4, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(Cl)c4)C[C@H]23)CC1
InChIKey: FEOULTQKWJHGBV-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.49, ALogP 5.72, HBA 3, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): C(=C\c1cccnc1)\c1ccccc1
InChIKey: RMSGACVDMOLUPL-HJWRWDBZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 181.24, ALogP 3.25, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(F)c4)C[C@H]23)CC1
InChIKey: QJCAUKKFSSKTHR-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.04, ALogP 5.21, HBA 3, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(F)c4)C[C@H]23)CC1
InChIKey: HZZAYXBBVGQYQB-DFZDUAMZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.59, ALogP 5.58, HBA 3, HBD 1, PSA 38.82, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: ZYMPNERYDYGRNN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.86, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: OVAAWKPKVVAHKR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.86, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CN(C)CCC(NC(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIKey: GWUNVBOCLNYZGJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.87, ALogP 3.83, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1
InChIKey: CXDSOLGFWPUNNZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.96, ALogP 5.45, HBA 2, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(F)c(C#N)c4)C[C@H]23)CC1
InChIKey: TYOANFVHNMSYDC-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.6, ALogP 5.45, HBA 4, HBD 1, PSA 62.61, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
InChIKey: JGAGHIIOCADQOV-PZJWPPBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: KZSGJDBAWAUUMC-UHZLREMTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 823.84, ALogP 0.21, HBA 9, HBD 8, PSA 289.65, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: WPZGCIDLTHYADD-YIVWXNOFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 879.93, ALogP 1.43, HBA 10, HBD 8, PSA 289.65, QED 0.06
Compound (SMILES): O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: FHIRATRLDJRXHH-PMACEKPBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.38, ALogP 3.7, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)c(F)c4)C[C@H]23)CC1
InChIKey: XVSFYYGYTOVSTK-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 561.6, ALogP 5.45, HBA 4, HBD 1, PSA 62.61, QED 0.46
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: IXRAACONZDEXAL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.37, ALogP 3.73, HBA 5, HBD 2, PSA 58.28, QED 0.71
Compound (SMILES): CCOC(=O)c1cn2ncnc(Oc3ccc4[nH]ccc4c3)c2c1CC
InChIKey: GIQJKVSLTUAPNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.38, ALogP 3.74, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2ncnc(Oc3ccc4[nH]ccc4c3)c2c1C(C)C
InChIKey: ITPVQKYFDVJVFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.41, ALogP 4.3, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: MMXSDWJOQSEPSM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.94, HBA 3, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: UNTOQCADJRJIBS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.83, ALogP 4.78, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: JXJCJZNVWYQHIF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COC(=O)c1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3)c2c1C
InChIKey: GUDPPZNLSBORFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.35, ALogP 3.41, HBA 6, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): COC(=O)c1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIKey: AFKKJZFFHJDMMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.34, ALogP 3.55, HBA 6, HBD 1, PSA 81.51, QED 0.57
Compound (SMILES): Clc1ccc(CNCCCCc2c[nH]cn2)cc1
InChIKey: QEAGVVCSVDNICD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.77, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CN(C)CCCCc1c[nH]cn1
InChIKey: ZJDRDLAAEMFCJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 167.26, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CCN(CC)CCCCc1c[nH]cn1
InChIKey: CSDCGOJSTHVMSW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 195.31, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): c1nc(CCCCN2CCCC2)c[nH]1
InChIKey: MFUXHAFVFJVNEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 193.29, ALogP 1.83, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: UCHFMHWPCIWXIC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.45, ALogP 3.58, HBA 5, HBD 2, PSA 92.79, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)N1CCCC1
InChIKey: XYOXPSRJMKQTOQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
InChIKey: BRXZUOJFGVQTAB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.55, ALogP 5.1, HBA 6, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): c1nc(CCCCN2CCCCC2)c[nH]1
InChIKey: QPMSLQGYNLIUOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1nc(CCCCN2CCCCCC2)c[nH]1
InChIKey: FJWJHKWEIJMGPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 221.35, ALogP 2.61, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CN(C)CCC(OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: YHRSEUQZWUCVBE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.81, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CN(C)CCC(OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: QDWASEMMZUZNEA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.91, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(S(C)(=O)=O)c4)C[C@H]23)CC1
InChIKey: FFKRPARBTBRYEY-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 563.14, ALogP 4.47, HBA 5, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(N)c4)C[C@H]23)CC1
InChIKey: XNXZHSREQUABAF-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.06, ALogP 4.65, HBA 4, HBD 2, PSA 64.84, QED 0.54
Compound (SMILES): CN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: NHZQSQXKZNYYSW-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1O
InChIKey: IVZIOBTVAJBBAS-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.12, ALogP 2.88, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: DVIPRUPOWUEFKW-ZCYQVOJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.09, ALogP 5.87, HBA 7, HBD 2, PSA 96.7, QED 0.28
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccccc2C(=O)C1=O
InChIKey: NYBRKCCEVRSDNF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.39, ALogP 4.75, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C(F)(F)F)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: QAWQNXXSPFROGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=c1c2ccc(O)cc2nc(-c2ccc(O)cc2)n1-c1ccc(O)cc1
InChIKey: AKLLWOBSHZXVLR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 48473 nM (pChEMBL 4.320000171661377)
Descriptors: MW 346.34, ALogP 3.17, HBA 6, HBD 3, PSA 95.58, QED 0.52
Compound (SMILES): CCOc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: XORKFACJKDNZEI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 44265 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.3, ALogP 2.2, HBA 6, HBD 2, PSA 84.58, QED 0.77
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(=O)O)ccc4O)c3O)nc2c1
InChIKey: ZZCIJHILHXIOSB-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.46, ALogP 2.93, HBA 7, HBD 8, PSA 230.91, QED 0.13
Compound (SMILES): O=C(O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: HGCSJKIQSPRXGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 4.79, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): Nc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: OGCUEJPUMKMXND-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 8242 nM (pChEMBL 5.079999923706055)
Descriptors: MW 269.26, ALogP 1.38, HBA 6, HBD 3, PSA 101.37, QED 0.58
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: WELNOLGZOJEAHM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 268.27, ALogP 2.11, HBA 5, HBD 2, PSA 75.35, QED 0.71
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)nc1
InChIKey: ARDGKRAEEBANRD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 287.3, ALogP 2.27, HBA 7, HBD 3, PSA 91.4, QED 0.59
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CC(=O)O)ccc4O)c3O)nc2c1
InChIKey: KEIOOZCFSXHCIU-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.48, ALogP 2.86, HBA 7, HBD 8, PSA 230.91, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CC4CCC3C4)cc2)cc1
InChIKey: YPUKHYLHEUJWGC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 463.61, ALogP 4.23, HBA 7, HBD 3, PSA 123.99, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(C(=O)O)cc1
InChIKey: HVGNUABZBVEKLN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 392.4, ALogP 5.45, HBA 4, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: WPLABUPGUVWYRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 492.59, ALogP 4.19, HBA 5, HBD 2, PSA 73.39, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC(C)=O)cc2ncn(-c3ccc(OC(C)=O)cc3)c(=S)c12
InChIKey: RYZYFFCOVMXXBR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 11342 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.42, ALogP 3.39, HBA 9, HBD 0, PSA 96.72, QED 0.37
Compound (SMILES): CC(C)CN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XGAXOXNDFFELKW-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.5, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LUSGQYPAKJPYRG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.6, ALogP 3.81, HBA 8, HBD 3, PSA 133.22, QED 0.32
Compound (SMILES): O=C(O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: IYDLNJYJAXUZOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.79, ALogP 5.37, HBA 3, HBD 2, PSA 75.21, QED 0.51
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)N(CCOCc1ccccc1)Cc1ccccc1
InChIKey: PGGMSGDELANCQW-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 416.52, ALogP 4.23, HBA 3, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): CC(C)CN(CCOCc1ccccc1)C(=O)NCC=O
InChIKey: JOEPVNWMDMYGBK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.38, ALogP 2.07, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccccc1
InChIKey: ZVQNYKZBGIWMBC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.62, ALogP 3.96, HBA 8, HBD 3, PSA 127.23, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CCC(=O)O)ccc4O)c3O)nc2c1
InChIKey: JKEOPMXBKVIWRX-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.51, ALogP 3.25, HBA 7, HBD 8, PSA 230.91, QED 0.11
Compound (SMILES): CC(C)CN(CCOCc1ccccc1)C(=O)N[C@H](C=O)C(C)C
InChIKey: LJCIBXUKQBXSEZ-GOSISDBHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.46, ALogP 3.09, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cc1ccc(COc2cc(C)cc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: FFJXZFIIPRSDPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.68, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(N)=O)ccc4O)c3O)nc2c1
InChIKey: VNCDQECZDUNYHD-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.47, ALogP 2.33, HBA 7, HBD 8, PSA 236.7, QED 0.13
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: KMTLDHCLGFVLKS-NRGRBWIISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.78, ALogP 5.75, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): COc1ccc(COc2cc(C)cc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: WIMMIFWDMSNGIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.41, ALogP 4.38, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: NMKAJVMYIOJXPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.37, ALogP 4.51, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): Fc1ccc(-c2cnnc(-c3ncccc3F)c2)cc1-c1ncccc1F
InChIKey: BGVDDMWFMIAGGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1
InChIKey: BCEWAHBYIZQWJY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CC(N)=O)ccc4O)c3O)nc2c1
InChIKey: QFTROXOLPJGHQT-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.5, ALogP 2.26, HBA 7, HBD 8, PSA 236.7, QED 0.12
Compound (SMILES): CN[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(C)=O)[C@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: MERMDYHVRRJNHJ-GEVMXECWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1351.53
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: WISCHHIZOUDHRU-BFWQEYHESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1300.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2Cc2ccc(OC)cc2)C[C@@H](O)C[C@@H]1O
InChIKey: NZSDGHQQGJIFKV-CZNZMCKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 563.78, ALogP 5.71, HBA 5, HBD 3, PSA 90.23, QED 0.4
Compound (SMILES): CC1(C)C2=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCCN)C(=O)C(=O)CCN3/C(=C/C=C/C=C/C=C/2)C(C)(C)c2c3ccc3ccccc23)c2ccc3ccccc3c21
InChIKey: GCUFPHJXORLRLN-CZFAESEUSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1181.43
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: UFUIWSCEKYYNSU-AHWVRZQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 599.15, ALogP 6.65, HBA 7, HBD 2, PSA 96.7, QED 0.25
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CNC4CCC4)cc3F)cc12
InChIKey: GNRCGBOCLCDMAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 564.54, ALogP 6.32, HBA 7, HBD 3, PSA 111, QED 0.2
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CNC4CCCC4)cc3F)cc12
InChIKey: NQZNEYVHRSEFNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.57, ALogP 6.71, HBA 7, HBD 3, PSA 111, QED 0.19
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@H](N)C4)cc3F)cc12
InChIKey: YHIZCAWNRNQWMF-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 579.56, ALogP 5.21, HBA 8, HBD 3, PSA 128.23, QED 0.24
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCCC4)cc3F)cc12
InChIKey: JAMANIGSQMZMOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 578.57, ALogP 6.66, HBA 7, HBD 2, PSA 102.21, QED 0.22
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)cc(-n2c(C)ccc2C)c1
InChIKey: VVFMNOAXGYGUKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.84, ALogP 5.63, HBA 2, HBD 0, PSA 14.16, QED 0.61
Compound (SMILES): Cc1cc(-c2ocnc2CO)cc(OCc2cccc(Cl)c2)n1
InChIKey: OQBFYUXXFRZGIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.77, ALogP 3.77, HBA 5, HBD 1, PSA 68.38, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc2ccccc2c1
InChIKey: WJRXIFVYQNHGBI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.81, ALogP 4.44, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1F)n2C1CCCCC1
InChIKey: CECGPGIRCUPABU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.6, ALogP 8.21, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CCC1CCN(c2nc(C3CC3)nc(NC3CC3)c2C)CC1
InChIKey: SMDRRUNWBQSQOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.45, ALogP 3.86, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CC(C)NCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: BQUAXYUZCNMCEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 552.53, ALogP 6.17, HBA 7, HBD 3, PSA 111, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(S(=O)(=O)Nc3nc4cc(Cl)ccc4o3)c2)cc1
InChIKey: BSEOJYGCRSQABK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.98, ALogP 6.16, HBA 5, HBD 1, PSA 81.43, QED 0.36
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CC=CCC1
InChIKey: JBWCNOPGANKPFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 270.38, ALogP 3, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(C)(C)CC1
InChIKey: CZSPDYBKOUOJCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.45, ALogP 3.86, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC2(CCCC2)CC1
InChIKey: MGTADWHLHADAMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 326.49, ALogP 4.4, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(F)cc1
InChIKey: VTRHUHSPKTUZSR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.74, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(OC(F)(F)F)cc1
InChIKey: HSCKZUSOGBMLRP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.74, ALogP 4.18, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccc2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: VDODPUVKPJPZMP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.22, ALogP 4.24, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CC(C)CC(C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FQUZKOFMRJWANS-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.47, ALogP 3.32, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(Cc2ccccc2)CC1
InChIKey: ZXGBUYYCGYRAJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.52, ALogP 4.7, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCC3)cc2)cc1
InChIKey: UHDFGDBIBVUGTD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.54, ALogP 3.59, HBA 7, HBD 3, PSA 123.99, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: INXAUNIASXQDEB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 399.3, ALogP 5.23, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): O=S(=O)(Nc1nc2cc(-c3ccoc3)ccc2o1)c1cc(Cl)ccc1Cl
InChIKey: IWUYVNDEFCYLDH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.25, ALogP 5.2, HBA 5, HBD 1, PSA 85.34, QED 0.5
Compound (SMILES): CNC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: VUSAJIZKUKKXAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.46, ALogP 4.77, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CC(C)NC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: QBRFOIUSQJOCLO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.51, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51