lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(C)=CC3=O)c2cc1OC
InChIKey: GONGGAYDDCYQDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 369.38, ALogP 2.06, HBA 8, HBD 1, PSA 99.64, QED 0.58
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=C(OC)C3=O)c2cc1OC
InChIKey: UFGDSZDVVFEFRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.4, ALogP 1.62, HBA 10, HBD 1, PSA 118.1, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCC(F)F)=CC3=O)c2cc1OC
InChIKey: GPGNMTNUZNOGIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 435.38, ALogP 2.28, HBA 9, HBD 1, PSA 108.87, QED 0.44
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: SACPCUARWZUCEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 514.58, ALogP 4.05, HBA 9, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)c2cc1OC
InChIKey: UFFGQPGLKMFARD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 485.5, ALogP 3.06, HBA 9, HBD 1, PSA 108.87, QED 0.28
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(NCC(C)O)=CC3=O)c2cc1OC
InChIKey: ODJNODGKWIQINP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 0.97, HBA 10, HBD 3, PSA 131.9, QED 0.37
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CC(C)OC4=O)=CC3=O)c2cc1OC
InChIKey: WJHGKFUOCDSBSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.44, ALogP 1.84, HBA 10, HBD 1, PSA 129.18, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4c(F)c(F)c(F)c(F)c4F)=CC3=O)c2cc1OC
InChIKey: CNLGABCWYGEKHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 495.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.42, ALogP 3.91, HBA 9, HBD 1, PSA 108.87, QED 0.13
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4c(F)c(F)c(F)c(F)c4F)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: QAPXBZUQMGEAQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 604.53, ALogP 4.75, HBA 9, HBD 1, PSA 102.88, QED 0.11
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCC#Cc4ccccc4)=CC3=O)ncnc2cc1OCCCN1CCCC1
InChIKey: UHVIRIZFQYNLSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 538.6, ALogP 3.9, HBA 9, HBD 1, PSA 102.88, QED 0.23
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UDIFASWVFVVHEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.58, ALogP 3.91, HBA 9, HBD 1, PSA 102.88, QED 0.43
Compound (SMILES): CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: UFLFYKRXLZELNB-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 601.69, ALogP 1.72, HBA 7, HBD 3, PSA 170.8, QED 0.2
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N2CCC(C(=O)NCCN)CC2)c1
InChIKey: ONGKRKOCNOAMPQ-MHZLTWQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 630.73, ALogP 0.95, HBA 8, HBD 5, PSA 205.61, QED 0.13
Compound (SMILES): N=C(N)NCCNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ASERQAPACCCWLA-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 672.77, ALogP 0.47, HBA 8, HBD 7, PSA 241.49, QED 0.07
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: BFGMZJACHSZEKY-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 658.74, ALogP 0.18, HBA 8, HBD 6, PSA 232.7, QED 0.1
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: JBCMJMNWLFZJNV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 228.17, ALogP 2.13, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)F)cc2[nH]1
InChIKey: CCHQAGTYRRITNM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.2, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: ZBIQQSQATQLTTL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 256.23, ALogP 2.69, HBA 2, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: JNKRRWINMVLNQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.25, ALogP 3.08, HBA 2, HBD 2, PSA 58.88, QED 0.82
Compound (SMILES): CCC(C)c1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: YUWKVMXGTKIENL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.28, ALogP 3.64, HBA 2, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)F)ccc2[nH]1
InChIKey: WNKGHTGPMSPRMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.2, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)C(F)(F)F)ccc2[nH]1
InChIKey: MQBLULJCBDOPJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.2, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CC(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: VFFJPBUBVNBBPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 284.28, ALogP 3.61, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): O=C(O)c1cc(Cc2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc(Cc2ccccc2)c1O
InChIKey: BIFGIRDZFXPUKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.51, ALogP 5.27, HBA 4, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21
InChIKey: IEEIKXULGHBDHP-GKVSMKOHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.53, ALogP 4.25, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
InChIKey: IEEIKXULGHBDHP-SSOJOUAXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 4.25, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21
InChIKey: UXFUUSSXWKKNGT-HFJWLAOPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.55, ALogP 3.98, HBA 5, HBD 1, PSA 82.59, QED 0.65
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3ccccc3)CC(F)(F)F)ccc2[nH]1
InChIKey: DRVXSNXOOFHJDO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.32, ALogP 5.12, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1
InChIKey: KQHQCOMIOSNTPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.35, ALogP 5.18, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: QTWPMOHCXRHUPV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.29, ALogP 3.48, HBA 4, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): O=C(N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: IHNWDWNUQKPNJK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.2, ALogP 4, HBA 2, HBD 1, PSA 53.17, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(Cc3ccoc3)CC(F)(F)F)ccc2[nH]1
InChIKey: RNBQBDGECRYMCQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.28, ALogP 4.71, HBA 3, HBD 1, PSA 49.24, QED 0.66
Compound (SMILES): CC(=O)C(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RRJOVWZDHOLHCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.29, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.82
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1F)O2)C(C)=CC(C)(C)N3
InChIKey: MPVGXDFFAWVSJS-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 429.49, ALogP 6.7, HBA 4, HBD 2, PSA 50.72, QED 0.48
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1Cl)O2)C(C)=CC(C)(C)N3
InChIKey: HMMVFRHRYDHPGJ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.95, ALogP 7.22, HBA 4, HBD 2, PSA 50.72, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1C)O2)C(C)=CC(C)(C)N3
InChIKey: ZQEWPYDDJWJFGN-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccccc1-c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: CHFIJDHNUPEFNJ-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: DQCMNTREKFBHIX-CFRMEGHHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.57, ALogP 6.41, HBA 5, HBD 2, PSA 71.03, QED 0.44
Compound (SMILES): CCN(CC)Cc1cc(F)ccc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FMEMNWKGLCXAJV-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.64, ALogP 7.55, HBA 5, HBD 2, PSA 53.96, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: LKFJGNOTTYBGRI-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 7.33, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1S(=O)(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: BXLFJXWEWKULTF-QQXSKIMKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 576.69, ALogP 6.88, HBA 6, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: PNVTUJVNNJCYGM-FMCGGJTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.52, ALogP 6.2, HBA 5, HBD 3, PSA 70.95, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1/C=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: ZRGBFWZKPKHTBN-VYADKDSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 472.52, ALogP 6.51, HBA 6, HBD 3, PSA 83.31, QED 0.23
Compound (SMILES): COCOCc1cc(F)ccc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OTWADYHEAKBKQC-MXAYSNPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.57, ALogP 6.83, HBA 6, HBD 2, PSA 69.18, QED 0.28
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DPPNIDONMQTQMK-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DWKQZGCDDFUDBR-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.5, ALogP 7.58, HBA 4, HBD 2, PSA 50.72, QED 0.4
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4ccccc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: DPNNWDJFUPUIPT-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(O)c1)O2)C(C)=CC(C)(C)N3
InChIKey: LEOCLJZACQHETJ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.5, ALogP 6.27, HBA 5, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(OC(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: MDEVKLAGBXBIIK-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 495.5, ALogP 7.46, HBA 5, HBD 2, PSA 59.95, QED 0.39
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(Oc4ccccc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: FALVEGVGQPQAJS-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 503.6, ALogP 8.36, HBA 5, HBD 2, PSA 59.95, QED 0.29
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4ccsc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: KPICRRQXJIKREI-YSMPRRRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.63, ALogP 8.29, HBA 5, HBD 2, PSA 50.72, QED 0.3
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(-c4cccnc4)c1)O2)C(C)=CC(C)(C)N3
InChIKey: YWUHPEXVOHTAQU-YUMHPJSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 488.59, ALogP 7.63, HBA 5, HBD 2, PSA 63.61, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(Cl)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: VCDMNIQRGBYELM-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.95, ALogP 7.22, HBA 4, HBD 2, PSA 50.72, QED 0.44
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(C)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: BDGSVAXKUPVIHA-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.53, ALogP 6.87, HBA 4, HBD 2, PSA 50.72, QED 0.47
Compound (SMILES): CCc1ccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: TWYMYHZJVAYGIV-IWIPYMOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.56, ALogP 7.13, HBA 4, HBD 2, PSA 50.72, QED 0.46
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(C(C)C)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: MDTOCKHVHFSXPD-MYYYXRDXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.58, ALogP 7.69, HBA 4, HBD 2, PSA 50.72, QED 0.43
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(-c4ccccc4)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: HKBYMMTWAGEXHM-VEILYXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 487.6, ALogP 8.23, HBA 4, HBD 2, PSA 50.72, QED 0.31
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(O)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: RDNFABJGLAAKQW-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.5, ALogP 6.27, HBA 5, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: HAIRBJQWIRHEOC-UCQKPKSFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.53, ALogP 6.57, HBA 5, HBD 2, PSA 59.95, QED 0.48
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(OC(F)(F)F)cc1)O2)C(C)=CC(C)(C)N3
InChIKey: GZLAJNJODBRCCZ-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.5, ALogP 7.46, HBA 5, HBD 2, PSA 59.95, QED 0.39
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C(F)(F)F)c1C)O2)C(C)=CC(C)(C)N3
InChIKey: OKIBEZBBUPDLSL-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.53, ALogP 7.89, HBA 4, HBD 2, PSA 50.72, QED 0.38
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cc(F)cc4c1OCOC4)O2)C(C)=CC(C)(C)N3
InChIKey: DZIMFFBTUZITGY-KSEXSDGBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.53, ALogP 6.57, HBA 6, HBD 2, PSA 69.18, QED 0.43
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1oc(C)cc1C(=O)N(C)C)O2)C(C)=CC(C)(C)N3
InChIKey: IXYSZBKYKAOXFJ-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 486.57, ALogP 6.17, HBA 6, HBD 2, PSA 84.17, QED 0.46
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(C)n1)O2)C(C)=CC(C)(C)N3
InChIKey: AIKSLNBRGQEFBC-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 426.52, ALogP 6.27, HBA 5, HBD 2, PSA 63.61, QED 0.51
Compound (SMILES): CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc1c32
InChIKey: RQHVHSQZKLCFAF-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 527.69, ALogP 1.57, HBA 7, HBD 3, PSA 105.22, QED 0.45
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc2c1CCCS(=O)(=O)N2C
InChIKey: HALKXQJKSWVOGT-UKILVPOCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 500.67, ALogP 2.28, HBA 6, HBD 4, PSA 110.77, QED 0.4
Compound (SMILES): CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc1c32
InChIKey: GQKFWIKPGSOBHH-LITSAYRRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 645.75, ALogP 3.62, HBA 7, HBD 3, PSA 105.22, QED 0.31
Compound (SMILES): CC(C)/N=C1/C=C(C2=C/C(=N\C(C)C)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: AFJUFBZMVXNZNE-VRQWBOTBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 5.03, HBA 4, HBD 0, PSA 58.86, QED 0.73
Compound (SMILES): CCC(CC)/N=C1/C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: VYVTUQINAVFHJC-GYNJYFOTSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.6, ALogP 6.59, HBA 4, HBD 0, PSA 58.86, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@H]1c3cc(O)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: ZJWOWDSIBIMUEW-FHWLQOOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 293.37, ALogP 3.3, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Brc1ccc(CNc2ccc3c(c2)[C@H]2c4cc(NCc5ccc(Br)cc5)ccc4[C@H](C3)N3CCC[C@@H]23)cc1
InChIKey: XKSTYJQHOWKIKI-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 629.44, ALogP 8.64, HBA 3, HBD 2, PSA 27.3, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: LEUSRYWDDZEBKQ-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.44, ALogP 3.74, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)[C@H]1c3cc(F)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: QTGJXJFNGAQXST-FHWLQOOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 297.35, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1Cc1ccccc1
InChIKey: DUSXARLYRQZYJH-CQLNOVPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 5.32, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: JWTRGWHZBJWGEL-CPXZRQHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.49, ALogP 4.38, HBA 5, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@H]1c3cc(OC(C)=O)ccc3[C@H](C2)N(C)[C@@H]1C
InChIKey: MIKWKNGGOJQAOP-DPZGYPSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): C[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1CC1CC1
InChIKey: GXNJOCLYRNNHQL-NSZCRDCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 321.42, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]1[C@H]2c3cc(O)ccc3C[C@@H](c3ccc(O)cc32)N1C
InChIKey: PZGFNZVGPHWRKL-APEXYLGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N(C)[C@@H]1C
InChIKey: CPSFNJHEQMYPIU-CFGAKRJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.41, ALogP 3.77, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1CC1CC1
InChIKey: YQAHMJCKKJBDCR-NSZCRDCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 447.21, ALogP 6.05, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Br)ccc3C[C@@H](c3ccc(Br)cc32)N1C
InChIKey: YXXJLCVNKYHKIQ-APEXYLGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.15, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): c1ccc2c(c1)C[C@H]1c3ccccc3[C@H]2[C@@H]2CCCN12
InChIKey: XVAGHKGTXZFPHT-FHWLQOOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 261.37, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1CC1CC1
InChIKey: IXLMHBQYLIJKQI-OJXBSAKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.72, ALogP 4.03, HBA 5, HBD 0, PSA 16.2, QED 0.65
Compound (SMILES): C[C@@H]1[C@H]2c3cc(NCc4ccccc4)ccc3C[C@@H](c3ccc(NCc4ccccc4)cc32)N1CC1CC1
InChIKey: YNFRXLJRYSHXDR-WOGOVJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.7, ALogP 7.75, HBA 3, HBD 2, PSA 27.3, QED 0.26
Compound (SMILES): CC(=O)N1[C@H](C)[C@H]2c3ccccc3C[C@H]1c1ccccc12
InChIKey: IZQTUVHOVNKEDO-HQOQDVMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 277.37, ALogP 3.67, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1c3cc(OC)c(OC)cc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: XGGFHAWXBHYJDK-VZYSNPOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 4.56, HBA 5, HBD 0, PSA 40.16, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1c3cc(OC)c(OC)cc3[C@H](C2)N(C)[C@@H]1C
InChIKey: KDHOOJMMEFSELE-WAQMSGSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.46, ALogP 3.78, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCOCC4)ccc3C[C@@H](c3ccc(N4CCOCC4)cc32)N1C
InChIKey: IMJBBDRLBWLKKB-LROUJFHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.57, ALogP 3.42, HBA 5, HBD 0, PSA 28.18, QED 0.74
Compound (SMILES): C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C
InChIKey: GAHGDYKRJGEFCV-ANFLZCCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.66, ALogP 3.25, HBA 5, HBD 0, PSA 16.2, QED 0.7
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Nc4ccccc4)ccc3C[C@@H](c3ccc(Nc4ccccc4)cc32)N1C
InChIKey: ZQEXWUJYUSYQRZ-LYWBODIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 431.58, ALogP 7.24, HBA 3, HBD 2, PSA 27.3, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: ZACFCKQGOMIGCS-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Brc1ccc2c(c1)[C@H]1c3cc(Br)ccc3[C@H](C2)N2CCC[C@@H]12
InChIKey: UFLBFHHANSUTOM-FHWLQOOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.16, ALogP 5.42, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1CC1CC1
InChIKey: GIXZRMXKRIPYTJ-OREJSRFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 289.42, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C=CCN1[C@H](C)[C@H]2c3ccccc3C[C@H]1c1ccccc12
InChIKey: JEFFOQXVZFKCOO-UAOJZALGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.39, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@H]1[C@H]2c3ccccc3C[C@@H](c3ccccc32)N1C
InChIKey: GSOKUGXLPOWMGZ-UUWFMWQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N(CC2CC2)[C@@H]1C
InChIKey: RWIGZHCGPVQFKZ-ILFDSTAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.47, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): C[C@@H]1[C@H]2c3cc(NCc4ccccc4)ccc3C[C@@H](c3ccc(NCc4ccccc4)cc32)N1C
InChIKey: DRHSPIUHBMADFT-PDXWSVEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.64, ALogP 6.97, HBA 3, HBD 2, PSA 27.3, QED 0.33
Compound (SMILES): C[C@@H]1[C@H]2c3cc(Nc4ccccc4)ccc3C[C@@H](c3ccc(Nc4ccccc4)cc32)N1CC1CC1
InChIKey: BHKFVMDOGHDESX-ZVMHSHCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.65, ALogP 8.02, HBA 3, HBD 2, PSA 27.3, QED 0.3
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3
InChIKey: NEBUOXBYNAHKFV-NRFANRHFSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 429.35, ALogP 4.25, HBA 5, HBD 0, PSA 61.14, QED 0.61
Compound (SMILES): O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: YHGSTSNEOJUIRN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]prostaglandin E2 from recombinant human full length EP1 receptor expressed in Chem-1 cell membranes after 60 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 2.55, HBA 8, HBD 2, PSA 130.31, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N
InChIKey: XRVDGNKRPOAQTN-FQEVSTJZSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4394.26 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.47, ALogP 3.63, HBA 7, HBD 2, PSA 104.2, QED 0.62
Compound (SMILES): O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]
InChIKey: JQAACYUZYRBHGG-QHTZZOMLSA-L
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.12, ALogP -0.65, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1
InChIKey: MFBCDACCJCDGBA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activation of RARgamma (unknown origin) expressed in human HeLa cells co-expressing ERE-beta-Glob-Luc-SV-Neo incubated for 18 hrs by luciferase reporter gene assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.59, ALogP 5.99, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FIVSJYGQAIEMOC-ZGNKEGEESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.48, ALogP 5.73, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
InChIKey: YYBOLPLTQDKXPM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: hURAT1 Inhibition Assay: Human embryonic kidney cells (HEK293) was incubated in DMEM tissue culture medium, at 37° C., under 5% CO2 and 95% air atmosphere. TransIT-293 transfection agent (MIRUS BIO, Cat. No. MIR2706) and model URAT1 were used to construct transfected HEK293 cells. Transfected HEK293/hURAT1 cells were used to the test for 14C-uric acid transport activity. HEK293/hURAT1 cells were seeded in a 96-well plate (BD, Cat. No. 356461) fully coating with poly-D-lysine at a density of 6×104 cells per well. Cells were incubated at 37° C. for at least 12 hrs in the calorstat, and then washed with pre-heated washing buffer (125 mM sodium gluconate, 10 mM HEPES pH=7.4) at an amount of 200 μL per well to wash out the culture medium. The uric acid [8-14C] (ARC, Cat. No. ARC0513-250UCI) containing or not containing the compound was added to 50 μL HBSS buffer which was free of chloric ion each well (HBSS buffer: 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.3 mM calcium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 5.6 mM glucose, 25 mM HEPES pH=7.4) to make the specific concentration of the uric acid 1 μCi per well. The incubating solution was removed after 10 mins incubation, followed by adding 100 μL cold washing buffer, after washing with this buffer for 3 times, the buffer was completely removed from the well. 50 μL Lysis buffer (0.1 mM NaOH) was added to each well, and transferred to a 96-well plate (PERKIN ELMER, Cat. No. 6005040) containing scintillation fluid after 5 mins, and counted by MicroBeta Trilux (PerkinElmer) to give IC50 value eventually.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 1, PSA 73.98, QED 0.69
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HJCMDXDYPOUFDY-WHFBIAKZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.22, ALogP -1.83, HBA 4, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CN1C(=O)N(C)C2C1N(C)C(=O)N2C
InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.23, ALogP -0.37, HBA 2, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells co-expressing beta1 sub-units assessed as reduction in peak sodium currents at -100 or -120 mV holding potential and at 25 Hz frequency by whole cell patch-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.37, ALogP 4.08, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VMAVCCUQTALHOB-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.37, ALogP 2.65, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIKey: AFLFKFHDSCQHOL-IZZDOVSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.41