lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCc3cccs3)CC(=O)O)cccc12
InChIKey: SFOMXAXRJZCDNE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.54, ALogP 3.29, HBA 5, HBD 1, PSA 77.92, QED 0.61
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LVXIUIAZVFYDCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.51, ALogP 3.73, HBA 4, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FVBCBRHAONYFLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 337.37, ALogP 2.14, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CVTNJZWJVRGXRD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.83, ALogP 2.66, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: WLCPIYKBYDOXRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.28, ALogP 2.77, HBA 3, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QGJUVJGXCLWMMH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 387.38, ALogP 3.02, HBA 3, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIKey: UQZBDKRXTNEKFI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.27, ALogP 2.91, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BHLNHOJHZFCDED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.38, ALogP 1.91, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: VJDQGSIPUJYUSX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.38, ALogP 1.91, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIKey: NLUNKKRKOJXXNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 333.41, ALogP 2.31, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JPVGYZQZTZCLRZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 339.8, ALogP 2.62, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KECSIUYPOBCMOK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.25, ALogP 2.72, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WWUSPYJRNOXZOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 373.35, ALogP 2.98, HBA 3, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1F
InChIKey: UOVAGFFMNAKXCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.24, ALogP 2.86, HBA 3, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WEYNEJOMXUGVHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.35, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.6
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: BBJKJHLMOXCFBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.35, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.6
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: CLYFNRLWCJEPPI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.42, ALogP 3.12, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: XUWQIDIEOLBWCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UZGWPPSMIYIVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: KUJUNUXUVLQKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QHKMGYYZEXPPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: DTXFWJQCFZMMTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TYSAHLPIIJSSAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: RKXYDIJRXKLZIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OMYTZYUGUKDESE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: DHFHJGJVDFDGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: VQHZKXBRQPNMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIKey: GMUOUKSISIODEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HSMLEDGQPDVPFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SAVHXXXMJJLUJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: YDVRPVACILZJFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: DRYNJZPKJNJTOC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(S(C)(=O)=O)CC3)nc2C1=O
InChIKey: IJNLEZBNSKBHNS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.66, ALogP 3.12, HBA 7, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(CC(=O)N(C)C)CC3)nc2C1=O
InChIKey: YUCRALCIVJRUKP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.67, ALogP 3.25, HBA 7, HBD 1, PSA 84.91, QED 0.48
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C(=O)CN(C)C)CC3)nc2C1=O
InChIKey: CYGDBXVUEQBTGM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 5689 nM (pChEMBL 5.25)
Descriptors: MW 527.67, ALogP 3.25, HBA 7, HBD 1, PSA 84.91, QED 0.48
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: IUCLLGCMSSTZTK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.51, ALogP 2.12, HBA 6, HBD 1, PSA 81.67, QED 0.82
Compound (SMILES): CC(=O)N1CCN(c2nc(NCCc3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: VNGYCXKYSUSIRP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 422.53, ALogP 2.16, HBA 6, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2nc(NCCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: ORGXYNQCXJQCDF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.98, ALogP 2.82, HBA 6, HBD 1, PSA 81.67, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2nc(NCCc3ccc(C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: XCTLDOSCQAKLHY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 436.56, ALogP 2.47, HBA 6, HBD 1, PSA 81.67, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2nc(NCC(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: HZUJINQLAALSOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.01, ALogP 3.38, HBA 6, HBD 1, PSA 81.67, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2nc(NCC(C)(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: YGJKLZSNEFPSTD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 485.03, ALogP 3.55, HBA 6, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(NCC3(c4ccc(Cl)cc4)CCC3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: YFZDMDKJMXKVQS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.04, ALogP 3.7, HBA 6, HBD 1, PSA 81.67, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: QPDPLVXCWWSXFN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.03, ALogP 3.6, HBA 6, HBD 1, PSA 81.67, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: ZLRNQUFXMFIXFC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 442.95, ALogP 2.77, HBA 6, HBD 1, PSA 81.67, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccc(C(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: APWGKCNSBHECJN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.5, ALogP 3.14, HBA 6, HBD 1, PSA 81.67, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: RBQIGTZFCHFLHE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 492.5, ALogP 3.02, HBA 7, HBD 1, PSA 90.9, QED 0.66
Compound (SMILES): COc1cc(OC(F)(F)F)ccc1CNc1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIKey: BGLNPGCRIGALDL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 522.53, ALogP 3.03, HBA 8, HBD 1, PSA 100.13, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: QVAQKJNZIKLRTI-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: XFUQSGZNGBVIKN-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.53, ALogP 3.58, HBA 7, HBD 1, PSA 90.9, QED 0.64
Compound (SMILES): COc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIKey: DOLIQXUWTQNSNR-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 2523 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.56, ALogP 2.69, HBA 7, HBD 1, PSA 90.9, QED 0.72
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIKey: VIPPQTHWLREBCT-QGZVFWFLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.59, ALogP 3.08, HBA 7, HBD 1, PSA 90.9, QED 0.67
Compound (SMILES): CCOc1ccc([C@@H](CC)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
InChIKey: PQCXBWVDXCTDMT-JOCHJYFZSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 480.61, ALogP 3.47, HBA 7, HBD 1, PSA 90.9, QED 0.62
Compound (SMILES): CCOc1ccc([C@H](Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)C(F)(F)F)cc1
InChIKey: TWODWTDFVUUPMQ-NRFANRHFSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.56, ALogP 3.62, HBA 7, HBD 1, PSA 90.9, QED 0.6
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F
InChIKey: UWGMYBLNCMZZFK-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.58, ALogP 3.22, HBA 7, HBD 1, PSA 90.9, QED 0.65
Compound (SMILES): CCOc1ncc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F
InChIKey: LBGUGHRCONFPLR-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.56, ALogP 2.62, HBA 8, HBD 1, PSA 103.79, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: CTNRCYKVGGRNOG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: KDIZLZUNMOJKHK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.55, ALogP 2.67, HBA 7, HBD 1, PSA 94.56, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc3c(c(N(C)Cc4cc5ccccc5cn4)n2)CN(C(C)C)C3=O)CC1
InChIKey: NUCDMFSRNOBIBN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.58, ALogP 2.69, HBA 7, HBD 0, PSA 85.77, QED 0.56
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: SOJYJLVMBOFVRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: FNXYUPQYAIGNRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1
InChIKey: BSHBCNATGITOOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: CLDNCMHZQXFDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
InChIKey: ZHRHWGNFAKOKSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
InChIKey: GQFCFNQXNFZIFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2ccccc2)ccc1Cl
InChIKey: YITQEZBTMWRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.84, ALogP 2.96, HBA 4, HBD 1, PSA 77.23, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1
InChIKey: PCPCFQQVMJBHMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase-13 by isothermal titration calorimetry assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.4, ALogP 2.31, HBA 4, HBD 1, PSA 77.23, QED 0.68
Compound (SMILES): O=C1c2ccccc2OCC1c1ccccc1
InChIKey: RTRZOHKLISMNRD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.26, ALogP 3.05, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(c1ccccc1)CO2
InChIKey: UYZJHPNSNCJWIL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 238.29, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)OCC(c1ccccc1)C2=O
InChIKey: JPNRCLVPZCGIER-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1cccc(C2COc3ccccc3C2=O)c1
InChIKey: XWJUCWAFAOYVGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): Cc1ccc(C2COc3ccccc3C2=O)cc1
InChIKey: CKZDVTPWOZRRRF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 238.29, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1c2c(ccc3ccccc23)OCC1c1ccccc1
InChIKey: GIBVMNUNUQHVIB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.32, ALogP 4.2, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): O=C1c2ccccc2OCC1c1ccc(Oc2ccccc2)cc1
InChIKey: GREDYFUGHQHSQQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.36, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)C(c1ccccc1)CO2
InChIKey: ULKCBYSGYDAKDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.28, ALogP 3.05, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1ccccc1C1COc2ccccc2C1=O
InChIKey: RVFDIGBKNGPUMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 254.28, ALogP 3.05, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1cccc(C2COc3ccccc3C2=O)c1
InChIKey: LUDKRYSXAZFCHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 254.28, ALogP 3.05, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1ccc(C2COc3ccccc3C2=O)cc1
InChIKey: GBKYRTYPEIJGKW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.28, ALogP 3.05, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C2COc3ccccc3C2=O)c1
InChIKey: XXIVNRFXIFFZBX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.31, ALogP 3.06, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): O=C1c2ccccc2OCC1c1ccsc1
InChIKey: KRVMWXPJSXIEOB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.29, ALogP 3.11, HBA 3, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=C1c2ccccc2OCC1c1cccnc1
InChIKey: LTXHGHYAZXPMRV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 225.25, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C1c2cc(F)ccc2OCC1c1ccccc1
InChIKey: XCIWPNWNQICFRM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 242.25, ALogP 3.18, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1c2cc(Cl)ccc2OCC1c1ccccc1
InChIKey: CKYSNPDPBSJOJD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 258.7, ALogP 3.7, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1c2cc(Br)ccc2OCC1c1ccccc1
InChIKey: URRLNIVKMIVLSW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.15, ALogP 3.81, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)C(c1ccccc1)CO2
InChIKey: OPSSKZBRYHJQDZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 280.37, ALogP 4.34, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1.[Cl-]
InChIKey: JQCKHZHAFDIKNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.94, ALogP 4.31, HBA 4, HBD 1, PSA 67.87, QED 0.45
Compound (SMILES): O=C(CC[n+]1ccccc1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1.[Cl-]
InChIKey: DSLQFWRBGOYMDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.97, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: BGJBHDRKOSGGDU-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.95, ALogP 4.42, HBA 5, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: XNZMJVDLEUCILY-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.98, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: HLBUIUFXJNHMOH-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.97, ALogP 4.66, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: DPAZLRGOSVJXEJ-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 465, ALogP 5.05, HBA 5, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: GTZPETIHTNXEIH-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.98, ALogP 4.81, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: AWXLOHJUUYWTKE-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.01, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: PSOGAWHFIYVNRZ-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.95, ALogP 3.82, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: NCGYVVOFFRIIKN-CAPFRKAQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.98, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: CEKRPIFFZAROMV-CAPFRKAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.98, ALogP 4.21, HBA 5, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: LICIIBRYGLAGDN-HEHNFIMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.01, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: KKNNIFIADQSFMQ-GHRIWEEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.92, ALogP 3.29, HBA 5, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: LUSPDWONACCXEQ-NBVRZTHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.94, ALogP 3.68, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: JHZXMBYVFUBTGO-NBVRZTHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.94, ALogP 3.68, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
InChIKey: NMRYLUNXMFNUHV-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 450.97, ALogP 4.07, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1
InChIKey: UCHSWQOJMMBBFQ-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 384.44, ALogP 1.72, HBA 6, HBD 4, PSA 115.64, QED 0.46
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccccc1F
InChIKey: BVIURFCIQWTGIW-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 372.4, ALogP 1.85, HBA 5, HBD 4, PSA 106.41, QED 0.5
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)cc1
InChIKey: LTNJMTMBNPNPNS-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 372.4, ALogP 1.85, HBA 5, HBD 4, PSA 106.41, QED 0.5
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCF)cc1
InChIKey: MJAUXTSDIROMNA-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 416.45, ALogP 2.06, HBA 6, HBD 4, PSA 115.64, QED 0.39
Compound (SMILES): N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCCF)cc1
InChIKey: IKYZBDHXQOQUNJ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.48, ALogP 2.45, HBA 6, HBD 4, PSA 115.64, QED 0.36