lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC1)c1ccccc1N2
InChIKey: CILDROBPHGWMGB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.14, ALogP 6.55, HBA 6, HBD 1, PSA 43.34, QED 0.34
Compound (SMILES): O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXJGPZFAZUEPIX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 682.85, ALogP 7.43, HBA 8, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UOWGKJIQQSGDIA-NNZWLKQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 295.43, ALogP 3.5, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YPOXRWBHPLIZDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 461.44, ALogP 4.24, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: YNNJYRPLVQZFTC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.63
Compound (SMILES): O=C1N(CCNCC2CC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: HFUHBOZRXJGZGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.48, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.55
Compound (SMILES): O=C1N(CCNC2CCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: MDYPWJYGLCDMIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 487.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.82, QED 0.61
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)[C@@]1(C)CCN(CC2CC2)C(C3)[C@@H]1C
InChIKey: PVOGJENIZFDIAO-BFKPJKFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 309.46, ALogP 3.81, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): C[C@H]1C2Cc3cc4nn[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VKWYVNKUABAQRG-ABRORHJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc4[nH]nnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: CZRWDWGQXCPHDZ-DQMVDXCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 296.42, ALogP 2.89, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIKey: OIANGKGOYKDGQV-AWEZNQCLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.85, ALogP 4.86, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: QDSGWTHAIXUZQT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.46, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: DPRJMIDMOOVGCT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.49, ALogP 4.88, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: ZBVIRJRRQRKZEM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.49, ALogP 5.02, HBA 4, HBD 1, PSA 38.82, QED 0.5
Compound (SMILES): CCN(CC)CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: PBHBYYYIKRUVKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 489.49, ALogP 4.98, HBA 4, HBD 0, PSA 30.03, QED 0.52
Compound (SMILES): CCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIKey: IEGZIQZAYQOURF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by FLIPR
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.51, ALogP 4.2, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIKey: PAUCBEYUHQSRSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.48, ALogP 4.73, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: JNSDWRYEOZHWLE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.62, ALogP 5.35, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(=O)CN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SFJKZKRGYFETAG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.61, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: RNDGTSGYNDTFOA-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 402.43, ALogP 3.19, HBA 5, HBD 4, PSA 131.11, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1F
InChIKey: GHQKYJKUIMNJCW-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIKey: CUHPRPSWISMFMH-MDWZMJQESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.3, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21
InChIKey: WKHQHQNKNHJSFM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.6, ALogP 3.93, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: IDXQXXMUKWSUCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.64, ALogP 4.16, HBA 4, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: SPEMYEUTUHZLSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.67, ALogP 4.55, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: DBUJJGVEYVDIRQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.64
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)c(F)c1
InChIKey: PEPDHHDQCCNILN-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 420.42, ALogP 3.33, HBA 5, HBD 4, PSA 131.11, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1
InChIKey: JJPKCGYTCKVOEU-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.47, ALogP 4.1, HBA 5, HBD 4, PSA 130.69, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F
InChIKey: IJFAOCYEADEWAV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.46, ALogP 4.24, HBA 5, HBD 4, PSA 130.69, QED 0.27
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: CVJNNFLIBIKNFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.73, ALogP 5.47, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: HQPWIOOFNUOPRR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.76, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.52
Compound (SMILES): CCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: UYKIELXFWCAQSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.69, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.58
Compound (SMILES): C=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: NJGHPWBZRUJKIQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.68, ALogP 4.72, HBA 4, HBD 1, PSA 38.82, QED 0.47
Compound (SMILES): CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: AJCMEBINTIHGEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.58, ALogP 4.94, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNC2CCC2)CN3c2ccccc2)c2ccccc21
InChIKey: KBWCMSUFRLCWIT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 486.7, ALogP 5.08, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CC2)CN3c2ccccc2)c2ccccc21
InChIKey: LQMOLTNLIVUBMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.7, ALogP 4.94, HBA 4, HBD 1, PSA 38.82, QED 0.56
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: MTJGMTDHBHXMOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.72, ALogP 5.19, HBA 4, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O)C(C)C
InChIKey: OYYKUZKRRODNKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.77, ALogP 6.06, HBA 4, HBD 0, PSA 30.03, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: QTSMTVDWAMIJBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC50 concentration by ATP based competition assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.38, ALogP 4.42, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: MOFIOVCNCFPDJY-LBPRGKRZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in human T47D cells expressing estrogen receptor assessed as estrogen-dependent transcription by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: KXTDPQYMFXDMPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.55, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: NAULSWWRXJIQAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 11755 nM (pChEMBL 4.929999828338623)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCN2CCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: VOSNJKFVBDSLTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.7, ALogP 5.04, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: ZBXWZLGBCKBMLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.72, ALogP 5.33, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIKey: XMLGFWNLDRPFTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.75, ALogP 5.58, HBA 4, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
InChIKey: HIUOABSWQSUEGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.81, ALogP 4.16, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: VFEHYWWZSNCIAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 8438 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.63, ALogP 5.72, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CC(C)N1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: XUXIHOIDTQZHEK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 4042 nM (pChEMBL 5.389999866485596)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C1N(CC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: DFUWOFTVSMOGGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 5279 nM (pChEMBL 5.28000020980835)
Descriptors: MW 451.61, ALogP 5.33, HBA 3, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CCCCC2)CN3c2ccccc2)c2ccccc21
InChIKey: ILOKCGSVWZJCQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.79, ALogP 6.11, HBA 4, HBD 1, PSA 38.82, QED 0.44
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCc2ccccc2)CN3c2ccccc2)c2ccccc21
InChIKey: GZSRIFUGJZDLKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 522.74, ALogP 5.73, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4ccc(Cl)cc43)CC2)C1=O
InChIKey: BEBLFDYTZHKBFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: JUQFVKJYAGSDTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat brain CB2 receptor by GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.51, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1
InChIKey: ZMVIIRCGNJMLDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC50 concentration by ATP based competition assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.49, ALogP 4.7, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C#CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: BCFWMJUOTGHXSO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.57, ALogP 4.55, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: PBVVKFJYSQAHNK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 63020 nM (pChEMBL 4.199999809265137)
Descriptors: MW 437.59, ALogP 5.1, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4c(Cl)cccc43)CC2)C1=O
InChIKey: ZMEBBPWUVGTYBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIKey: GCQBOMHBVPHVMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.17, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)c(Cl)cc43)CC2)C1=O
InChIKey: MEFGLNPAZYTMOF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 557.61, ALogP 6.64, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nscc1NCc1ccncc1
InChIKey: KFOLYIMICUBNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 at IC50 concentration by ATP based competition assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XCHMPVBATAQYON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.55, ALogP 7.27, HBA 3, HBD 0, PSA 26.79, QED 0.32
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: CIMPTCWBNSBNEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 510.47, ALogP 5.22, HBA 4, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): COCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: NAEXFKGFHAXVRU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.49, ALogP 5.87, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: WEJSFFXHSJTDMD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 509.48, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: DIUXCEUBKUBNAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 523.51, ALogP 5.44, HBA 4, HBD 1, PSA 38.82, QED 0.45
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SZEZVGVHEGRAQG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.53, ALogP 5.83, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: JTBVPIHWMWILJU-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.55, ALogP 5.58, HBA 6, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc21
InChIKey: MGHLZEVMIBMMIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1
InChIKey: ICFUCABJWQGTGU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi sterol 14-alpha-demethylase by UV-Spectrophotometry
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 404.51, ALogP 4.06, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: HKXUTOXQIDBDAL-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 496.63, ALogP 3.7, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human plasma after 2.5 hrs by scintillation counter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AJAGFKNPKFWBMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in transiently transfected cells by Gal4 transactivation assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): COCCN[C@@H]1c2ccccc2CC[C@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-DLBZAZTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor assessed as reversal of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIKey: QURQZQPYRJKKHS-DNRSQYFGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.54, ALogP 5.12, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2721 nM (pChEMBL 5.570000171661377)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 4041 nM (pChEMBL 5.389999866485596)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 9029 nM (pChEMBL 5.039999961853027)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2576 nM (pChEMBL 5.590000152587891)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IMGVBNUGILZVLF-GFDAQUBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 426.5, ALogP 0.84, HBA 6, HBD 2, PSA 94.27, QED 0.73
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Measurement of IC50 of Eckol Derivatives Against Acetylcholinesterase and Butyrylcholinesterase: Enzyme activities were determined at room temperature. Ultraviolet absorbance was measured spectrophotometrically by a modification of a previously described method (Ellmans et al., Biochemical Pharmacology, 88-95, 1961). To each cuvette was added DTNB (900 μL of 5.55 mM DTNB in 50-mM potassium phosphate buffer, pH 7.4) followed by the addition of substrate (25 μL of a buffer of substrate of varying concentration). The enzymatic reaction was initiated at 25° C. by the addition of enzyme (75 μL of acetylcholinesterase or butyrylcholinesterase, appropriately diluted in 50 mM, pH 7.4, potassium phosphate buffer to give 0.005 unit), and absorbance change was monitored at 412 nm for 60 s. The slope of the absorbance change is the initial rate of an enzyme reaction. Effect of inhibition for each sample was calculated as inhibition (%)=100 (ST/CT)×100 where CT is the initial rate for a control and ST is the initial rate of a sample.
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11