lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CCCC4)=CC3=O)c2cc1OC
InChIKey: MEDSDHSCNNERBR-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.46, ALogP 2.09, HBA 9, HBD 1, PSA 102.88, QED 0.5
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC)C3=O)c2cc1OC
InChIKey: ZPQFVNJMOYPCRL-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.82, ALogP 2.21, HBA 9, HBD 1, PSA 108.87, QED 0.51
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=C(Cl)C3=O)c2cc1OC
InChIKey: JQAODSUHMJNWJS-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 100 uM glutathione
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 513.91, ALogP 3.92, HBA 9, HBD 1, PSA 108.87, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N(C)c4ccccc4)=CC3=O)c2cc1OC
InChIKey: NFCSIRISBGUOEG-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.49, ALogP 3.13, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1OC
InChIKey: NNSKLWXTYRGLMC-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 100 uM glutathione
Measurement: IC50 = 558.6 nM (pChEMBL 6.25)
Descriptors: MW 385.38, ALogP 1.64, HBA 9, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): COc1cc2c(NC3=CC(=O)C(OC(CF)CF)=CC3=O)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FTDHOACXVYZSHC-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 100 uM glutathione
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502.52, ALogP 3.01, HBA 9, HBD 1, PSA 102.88, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(NC3=C(Sc4ccccn4)C(=O)C=C(OC)C3=O)c2cc1OC
InChIKey: MHKXBSYNIMEEBR-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.53, ALogP 3.16, HBA 11, HBD 1, PSA 121.76, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C=C(Br)C3=O)c2cc1OC
InChIKey: PDTJKGYDMHCNAG-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 100 uM glutathione
Measurement: IC50 = 881.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.25, ALogP 2.39, HBA 8, HBD 1, PSA 99.64, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(SC)=CC3=O)c2cc1OC
InChIKey: DANRECYHPDNQGT-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.44, ALogP 2.36, HBA 9, HBD 1, PSA 99.64, QED 0.53
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(N4CC4C)=CC3=O)c2cc1OC
InChIKey: SPCUFVISUKIZCA-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.43, ALogP 1.7, HBA 9, HBD 1, PSA 102.65, QED 0.4
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OC(C)C)C3=O)c2cc1OC
InChIKey: FHZXILCASHGGMJ-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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.88, ALogP 2.99, HBA 9, HBD 1, PSA 108.87, QED 0.46
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: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 607.8 nM (pChEMBL 6.21999979019165)
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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 100 uM glutathione
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
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 100 uM glutathione
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
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 100 uM glutathione
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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 100 uM glutathione
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 100 uM glutathione
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 100 uM glutathione
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
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 100 uM glutathione
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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 100 uM glutathione
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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 100 uM glutathione
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 658.74, ALogP 0.18, HBA 8, HBD 6, PSA 232.7, QED 0.1
Compound (SMILES): CCC1CCc2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2N1
InChIKey: ULQSKZMHFWEHRP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.29, ALogP 3.68, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UXSCCRZIYGFAND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 270.25, ALogP 3.37, HBA 2, HBD 2, PSA 44.89, QED 0.9
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 228.17, ALogP 2.13, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: VAHVDMYRASESOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 242.2, ALogP 2.59, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: IRACJWZGMABLEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 256.23, ALogP 2.98, HBA 2, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): CCCCNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: VLVUWTKDJXUVPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.28, ALogP 3.76, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CC(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: FRLQASMEECZSGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.25, ALogP 3.37, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CC(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: HDNJQRIIQKICLX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.28, ALogP 3.61, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CC(C)(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UBJBAPMJTKUACQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 298.31, ALogP 4, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: RHOGPSSOKUGEQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.31, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.89
Compound (SMILES): C=CC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: JGCAPFPVSHXPRA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 296.29, ALogP 3.92, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCC3)cc2[nH]1
InChIKey: SJSFYKYZRMUKMQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 282.26, ALogP 3.51, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCCC3)cc2[nH]1
InChIKey: VEZDQMYLNFTOLW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 296.29, ALogP 3.9, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NC3CCCCC3)cc2[nH]1
InChIKey: JFHYFIYBILOOPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 310.32, ALogP 4.29, HBA 2, HBD 2, PSA 44.89, QED 0.87
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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)c2ccc(NCC(F)(F)C(F)(F)F)cc2[nH]1
InChIKey: CCLXBKICDYKGFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 360.2, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccccc3)cc2[nH]1
InChIKey: APNBSJGIIWSWOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 318.3, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CN(C)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: LTZFVJNRFOTCIK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.23, ALogP 2.61, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: UILFNGMMUOMMAP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.28, ALogP 3.39, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: IFKQXZGNHOOIJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.25, ALogP 3.94, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCCN(CC(F)(F)F)c1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
InChIKey: FGBGPAILFPJZLS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.28, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1N
InChIKey: LOYHBAJWDJGLOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 242.2, ALogP 2.44, HBA 2, HBD 2, PSA 58.88, QED 0.7
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.28, ALogP 3.64, HBA 2, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): CCCNc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1C
InChIKey: XLXZGQVKUMULTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 284.28, ALogP 3.68, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(C)C
InChIKey: BVPWKGIVOGQANB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 298.31, ALogP 3.92, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NC
InChIKey: HEUJRMIWVSOJBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.25, ALogP 3.15, HBA 2, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CCc1cc2c(C(F)(F)F)cc(=O)[nH]c2cc1NCC(F)(F)F
InChIKey: AHDSMLCEPLKIHZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.25, ALogP 4.08, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc2o1
InChIKey: KQGLDCQFYQPCJU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.2, ALogP 4.74, HBA 3, HBD 0, PSA 33.45, QED 0.56
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.2, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(NC3CCCC3)ccc2[nH]1
InChIKey: WUSYUUHWBCIJBB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.29, ALogP 3.9, HBA 2, HBD 2, PSA 44.89, QED 0.88
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: Antagonist activity at human androgen receptor expressed in CV1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 284.28, ALogP 3.61, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): CC(C)(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: BRPRLTSTIZDZNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 298.31, ALogP 4, HBA 2, HBD 2, PSA 44.89, QED 0.88
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Binding affinity to human AR
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Binding affinity to human AR
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Binding affinity to human AR
Measurement: Ki = 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: Binding affinity to human AR
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Binding affinity to human AR
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: Binding affinity to human AR
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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: 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 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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 50000 nM (pChEMBL 4.300000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 6400 nM (pChEMBL 5.193999767303467)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 5800 nM (pChEMBL 5.236999988555908)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 9500 nM (pChEMBL 5.021999835968018)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 > 4900 nM (pChEMBL 5.309999942779541)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.72, ALogP 4.03, HBA 5, HBD 0, PSA 16.2, QED 0.65