lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DVQQMXGIBXDSQD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 354.41, ALogP 3.23, HBA 4, HBD 0, PSA 61.92, QED 0.73
Compound (SMILES): O=C1CCc2cc(C(c3ccccc3)n3ccnc3)cc3c2N1CC3
InChIKey: DBXDVUDOGFEJMT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.4, ALogP 3.36, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C1CCc2cc(C(c3ccco3)n3ccnc3)cc3c2N1CC3
InChIKey: UGLUNZHVLDUSQJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): O=C1CCc2cc(C(c3cccs3)n3ccnc3)cc3c2N1CC3
InChIKey: JTFCIEGJRCZARB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.43, ALogP 3.42, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(c1cc2c3c(c1)CCN3C(=O)CC2)(n1ccnc1)n1ccnc1
InChIKey: VLMSXZSKSPXCKN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 333.4, ALogP 2.18, HBA 5, HBD 0, PSA 55.95, QED 0.74
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1Cl
InChIKey: RPANVIVCJBQEMC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.87, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccccc1N1CCCC1
InChIKey: IUWABEYTZPAMEK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(C(F)(F)F)c1
InChIKey: BKYCQAYOTVZRDA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.42, ALogP 5.44, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(OC)c1
InChIKey: BWXLEAFOTTVRLB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.45, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(Cl)c1
InChIKey: MQJFGYCFWQIDTC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.87, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccccc1N1CCCC1
InChIKey: VZRNSHKXOWDMSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(OC)cc1
InChIKey: NEOFIVWIFVWLGU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 338.45, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1
InChIKey: ADZOQOOHSKDGKU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.87, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCC1
InChIKey: NNYYFRFRGKSZST-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1F
InChIKey: PLFHJPATEXMWGD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCC(C(=O)Nc1cccc(N2CCCC2)c1)c1ccccc1
InChIKey: IYXGTCQIDUPPCC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1cccc(N2CCCC2)c1
InChIKey: BHFMDROWZJGHES-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(C(=O)Nc1ccc(N2CCCC2)cc1)c1ccccc1
InChIKey: NCODZDAUUHXBPK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCCC2)cc1
InChIKey: OAKPWFWTFRFLRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.82, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccccc1N1CCCCC1
InChIKey: ZXVSTEJRLFCQEK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.84, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCCCC1)c1ccccc1
InChIKey: UOJYNTLRZFVCLW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.48, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccccc1N1CCCCCC1
InChIKey: JEOPXNLVIXKPEN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.87, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCOCC1)c1ccccc1
InChIKey: PXKJYBFMSLIJJQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccccc1N1CCOCC1
InChIKey: ODWCEHVCJDWTDF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.82, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1ccccc1N(C)CC)c1ccccc1
InChIKey: NOUQCLCPJWCAHM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.41, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCN(C)c1ccccc1NC(=O)Cc1cccc(Cl)c1
InChIKey: IRVNKVZOFKSNRL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.81, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN(C)c1ccccc1NC(=O)Cc1cccc(Cl)c1
InChIKey: ZMGXDQCEPADWPM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 27420 nM (pChEMBL 4.559999942779541)
Descriptors: MW 288.78, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1C(=O)CCC1=O)c1ccccc1
InChIKey: YQYRUKVKTIJTLD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.39, ALogP 3.47, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(C(=O)Nc1ccccc1-n1ccnc1)c1ccccc1
InChIKey: JGPBVZXHYZJAON-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1ccccc1-n1cccc1)c1ccccc1
InChIKey: YMKSNPNHFDHINA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.39, ALogP 4.61, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccccc1-n1cccc1
InChIKey: ILQPBZGJBXVOAT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 12270 nM (pChEMBL 4.909999847412109)
Descriptors: MW 310.78, ALogP 4.31, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1ccccc1-n1c(C)ccc1C)c1ccccc1
InChIKey: VCUHAOLJKKZHQD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.45, ALogP 5.23, HBA 2, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)c1ccccc1NC(=O)Cc1cccc(Cl)c1
InChIKey: MDCGAKUGBRILGP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.88, ALogP 5.16, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCC(C(=O)Nc1ccccc1Cl)c1ccccc1
InChIKey: CXQCWKHPAGXVCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 14990 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.76, ALogP 4.47, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1ccccc1N1CCCC1
InChIKey: UPILRARHPHNRIN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.4, ALogP 3.49, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: KUJMAODMTWXUGC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 5208 nM (pChEMBL 5.28000020980835)
Descriptors: MW 650.35, ALogP 4.71, HBA 8, HBD 1, PSA 119.43, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)N1CCOCC1
InChIKey: XCUHHFLCIVGCRF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 616.29, ALogP 2.91, HBA 9, HBD 1, PSA 128.66, QED 0.36
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIKey: OXHAHXSAOMBNOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.83, ALogP 3.46, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cccc(OC)c1
InChIKey: XYZWCNYWABHTRK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 555.41, ALogP 2.94, HBA 10, HBD 2, PSA 146.68, QED 0.3
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl
InChIKey: FYDHNMUVDRWWCO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.86, ALogP 3.6, HBA 10, HBD 2, PSA 146.68, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: GKNRICGPGVNSOP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3058 nM (pChEMBL 5.510000228881836)
Descriptors: MW 573.27, ALogP 4.07, HBA 8, HBD 1, PSA 116.19, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: OZBDTKLWBSATSN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2424 nM (pChEMBL 5.619999885559082)
Descriptors: MW 587.29, ALogP 4.46, HBA 8, HBD 1, PSA 116.19, QED 0.33
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIKey: NGLUZGYJAMFNPH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 523.57, ALogP 3.09, HBA 10, HBD 2, PSA 145.65, QED 0.28
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCO
InChIKey: KKURJWQDVAUNQC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 9506 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.45, ALogP 1.48, HBA 10, HBD 2, PSA 145.65, QED 0.51
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: CBJKZXKXUSTFHL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 629.7, ALogP 5.08, HBA 12, HBD 1, PSA 160.43, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: WSNWXTKIOPWVDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 601.65, ALogP 3.97, HBA 12, HBD 1, PSA 160.43, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncccn1
InChIKey: SNBHOBPELVBJFV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 511.52, ALogP 2.35, HBA 12, HBD 1, PSA 160.43, QED 0.29
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C)cn1
InChIKey: IBQQNRNUTUTRGT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 615.67, ALogP 4.28, HBA 12, HBD 1, PSA 160.43, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Cl)cn1
InChIKey: RJXHHVXIVAHBHS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 636.09, ALogP 4.62, HBA 12, HBD 1, PSA 160.43, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: DEOGRJUDPLWPSR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 680.54, ALogP 4.73, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1
InChIKey: DAZOXLCENQFWSQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 631.67, ALogP 3.98, HBA 13, HBD 1, PSA 169.66, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1
InChIKey: JOBIZVVLDQEHKD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 647.74, ALogP 4.69, HBA 13, HBD 1, PSA 160.43, QED 0.12
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C(F)(F)F)cn1
InChIKey: BTPMMVWQHRCMQR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 669.64, ALogP 4.99, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C2CC2)cn1
InChIKey: CFOMGVYXSNFELK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 641.71, ALogP 4.84, HBA 12, HBD 1, PSA 160.43, QED 0.16
Compound (SMILES): COc1cc(OC)nc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)n1
InChIKey: RUZZWMQTBLUKQJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.7, ALogP 3.98, HBA 14, HBD 1, PSA 178.89, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: UTSKZBKTKROJBZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 708.6, ALogP 5.84, HBA 12, HBD 1, PSA 160.43, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: VAXUKYCSAUELNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 652.49, ALogP 4.55, HBA 12, HBD 1, PSA 160.43, QED 0.19
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: CUPYKYWQFHCUJZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3479 nM (pChEMBL 5.460000038146973)
Descriptors: MW 666.51, ALogP 4.69, HBA 12, HBD 1, PSA 160.43, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: MHNJEAOUFUNYKE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 694.57, ALogP 5.12, HBA 12, HBD 1, PSA 160.43, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: OOHIDBZEWZXHNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 590.42, ALogP 3.12, HBA 12, HBD 1, PSA 160.43, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: CMPCSJBKUBWQGQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 604.44, ALogP 3.51, HBA 12, HBD 1, PSA 160.43, QED 0.23
Compound (SMILES): CCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: QLOACGMSZNOMDZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 618.47, ALogP 3.9, HBA 12, HBD 1, PSA 160.43, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: YPXSZXRASAVIKK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 632.5, ALogP 4.29, HBA 12, HBD 1, PSA 160.43, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: MNRPBSOBVCAVNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 681.53, ALogP 4.19, HBA 12, HBD 2, PSA 172.46, QED 0.16
Compound (SMILES): CNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: MOXPGMJEOXCNPF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 605.43, ALogP 2.62, HBA 12, HBD 2, PSA 172.46, QED 0.23
Compound (SMILES): CCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: MIPNODJPKTVQHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 619.46, ALogP 3.01, HBA 12, HBD 2, PSA 172.46, QED 0.21
Compound (SMILES): CCCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: VUAQGALNRBYHNG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 633.49, ALogP 3.4, HBA 12, HBD 2, PSA 172.46, QED 0.19
Compound (SMILES): CCCCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC
InChIKey: ARFNEXZBRRNUKE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 647.51, ALogP 3.79, HBA 12, HBD 2, PSA 172.46, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)N(C)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: UGJAKYVVBJWFEZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 695.56, ALogP 4.53, HBA 12, HBD 1, PSA 163.67, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)N2CCOCC2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: BCPQODVHPDJJAT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 661.49, ALogP 2.73, HBA 13, HBD 1, PSA 172.9, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2cnccn2)nc1OCCOc1ncc(Br)cn1
InChIKey: QYVHDIUYFHTCJX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 681.53, ALogP 4.19, HBA 12, HBD 2, PSA 172.46, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1
InChIKey: KSWCYNIYGNMXLW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 680.54, ALogP 4.8, HBA 11, HBD 2, PSA 159.57, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1
InChIKey: SENIALTXHXJCNY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 688.56, ALogP 3.57, HBA 12, HBD 2, PSA 159.15, QED 0.19
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(C2CC2)nc1OCCOc1ncc(Br)cn1
InChIKey: FFMVLDUPAMRSND-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 643.52, ALogP 4.61, HBA 10, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: UDSNDBJKDSPRDS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 633.48, ALogP 3.74, HBA 11, HBD 2, PSA 155.91, QED 0.2
Compound (SMILES): COCCOc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: VIVHYWNEMYNSTR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 677.53, ALogP 3.76, HBA 12, HBD 2, PSA 165.14, QED 0.16
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccccc2C(F)(F)F)n1
InChIKey: IBVKAEOZXOEJGB-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.75, ALogP 5.56, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(OC)cc2)n1
InChIKey: GDAOCCCJIYNGMX-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 606.78, ALogP 4.55, HBA 11, HBD 3, PSA 134.26, QED 0.14
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccccc2)n1
InChIKey: SZDHHWFNRUURDS-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 576.75, ALogP 4.54, HBA 10, HBD 3, PSA 125.03, QED 0.16
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)C2CC2)n1
InChIKey: MIQMZBDYWOVVGQ-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.72, ALogP 3.65, HBA 10, HBD 3, PSA 125.03, QED 0.22
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: PUKYHHQXSXJDQK-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 619.24, ALogP 5.48, HBA 11, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): Cl.NC1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: SZTBTHVAZGFTMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 394.42, ALogP 3.71, HBA 4, HBD 1, PSA 65.09, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(N)C1.Cl
InChIKey: ZFFSGABXGXSDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.44, ALogP 3.72, HBA 5, HBD 1, PSA 74.32, QED 0.7
Compound (SMILES): Cc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: CJWAJDFFNKNLST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): Oc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12
InChIKey: UAEAEQPMGPMIFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.46, ALogP 7.09, HBA 4, HBD 1, PSA 55.49, QED 0.33
Compound (SMILES): Oc1cnc2oc3c4ccccc4c(O)cc3c2c1-c1ccccc1
InChIKey: ULWKEYMEZWWCRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 327.34, ALogP 5.21, HBA 4, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1
InChIKey: XOXWOPNBJDVSJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): COc1ccc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c1
InChIKey: DXUVNKBICOWQOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 0, PSA 44.49, QED 0.36
Compound (SMILES): O[C@H]1CCN2Cc3ccccc3N=C12
InChIKey: YIICVSCAKJMMDJ-JTQLQIEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 188.23, ALogP 1.3, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): Cl.O.c1ccc2c(c1)CN1CCCC1=N2
InChIKey: FKJPOYVNZMUHHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): COc1cc2c3cc1Oc1c(OO)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.O=S(=O)(O)O
InChIKey: PVBVCFCKQXBCAB-CNORLSDQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 610.71, ALogP 6.7, HBA 9, HBD 2, PSA 93.09, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O.[Cl-]
InChIKey: PIQNSCSNSSZUIT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): O=C(C[n+]1cccc(C(=O)N/N=C/c2ccc(Br)cc2)c1)c1ccccc1
InChIKey: JADPQVCFSSUQGH-YDZHTSKRSA-O
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.29, ALogP 3.38, HBA 3, HBD 1, PSA 62.41, QED 0.29
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: WFRXEZYSVYRRFE-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 499.44, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: WFRXEZYSVYRRFE-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.44, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C([C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)N1CCC(O)CC1
InChIKey: PVRCCDCVZYOJAG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.29, ALogP 4.5, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): NC1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: VNJOULOPKZCEMY-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.3, ALogP 4.46, HBA 3, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): NC1CCCC(NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C1
InChIKey: JWJDSNJWYOUETR-IRZJEQJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 543.32, ALogP 5.45, HBA 3, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: FTCUCNANDOCSHQ-PRCIMEDXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 555.33, ALogP 5.54, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: IPXCMYKDOHLHDR-CRHVVPOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.34, ALogP 5, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SXVPPLOMCQSJMY-CRHVVPOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 570.44, ALogP 5.13, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TUDINUHHPSENND-VYTWWXLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 580.45, ALogP 4.59, HBA 4, HBD 2, PSA 84.66, QED 0.5
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: WFRXEZYSVYRRFE-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.44, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NEXRPVDFTJNSMM-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.43, ALogP 3.5, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: UNDSHGMDHIMJOM-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 460.41, ALogP 3.53, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: TYAVMDLBFYORIC-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 529.3, ALogP 4.83, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: RWTBFMYLCXHAKG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.85, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: YNGDZADJXARDMA-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 539.3, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C([C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1)N1CCNCC1
InChIKey: RIJSQWHSYPOPOZ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 515.27, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIKey: KOEVIKUFICKWKV-SZNDQCEHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 45 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.29, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.56