lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIKey: MOQBNQNUPNPLCH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)nc(-c2ccco2)n1
InChIKey: AGTOBZALEHSBGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.75, ALogP 2.3, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(N)nc(-c2ccco2)c1
InChIKey: RMUWNKIJDZFMFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)cc1
InChIKey: POKSLRNNWIKCRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: JMEKQHQAVWJJPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.4, ALogP 2.61, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): Fc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: JWTKADSGXREMMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.25, ALogP 3.88, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DIOOREPVPOCQKL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: YXYNAESRRXRVGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)c1
InChIKey: MBBZWYJSVSKEGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)o1
InChIKey: LJKPWPQGCKKQKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2Cl)n1
InChIKey: ZOBXTLODGZOFPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.79, ALogP 2.7, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2cccc(Cl)c2)n1
InChIKey: MZLFUELYEBOKJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.79, ALogP 2.7, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: DWCZEZXJZXJTHE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 540.69, ALogP 5.68, HBA 9, HBD 1, PSA 75.64, QED 0.24
Compound (SMILES): Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: WTKJHEZXNWTPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.71, ALogP 4.39, HBA 0, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: MZWALFBOTNMRTP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: ZGTHJDQZGGIPLL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): Cc1csc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)n1
InChIKey: ZLJVKUREXANFJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.39, ALogP 1.82, HBA 7, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: BRHAJSILNCYGDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Brc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: UDCPKOZAKWHAJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 284.16, ALogP 4.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): Oc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: IMGWVISYLAOZSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: AECQYBVEPFXPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: WCRYRBRNFCXTTR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: DYMSEOCOAQDMJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: OKSUQKCATVFMCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 9171 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.39, ALogP 2.45, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): c1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: BMGLVVNENOOPFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 205.26, ALogP 3.74, HBA 0, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: PGXKTNKPMOJOOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1cccc2c1-c1[nH]c3ccccc3c1C2
InChIKey: NBGIRTVZPOCBPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 221.26, ALogP 3.44, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): Oc1ccc2c(c1O)Cc1c-2[nH]c2ccccc12
InChIKey: RQSKTJRARCWUOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
InChIKey: DXQXEQLCDPJFHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: SVNKUTHNUMDRJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.33, ALogP 1.65, HBA 7, HBD 2, PSA 116.16, QED 0.73
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)nc(-c2ccco2)n1
InChIKey: HGJLLUQYSGTCKV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): COc1cccc2c1Cc1c-2[nH]c2ccccc12
InChIKey: XYVGWMLAUJRXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WMBJPWPAQLGSFL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): N#Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: OIVQQVIEMBGOIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 330.35, ALogP 1.92, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): COc1ccc2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: IWYYMIXXPNSHBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): COc1ccc2c(c1)-c1[nH]c3ccccc3c1C2
InChIKey: OHJHKPQQIDHAEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 235.29, ALogP 3.75, HBA 1, HBD 1, PSA 25.02, QED 0.53
Compound (SMILES): Oc1ccc(O)c2c1Cc1c-2[nH]c2ccccc12
InChIKey: ZYYKPVBVJWQNLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: WZTHBTBWYVSGPF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.13, ALogP 6.47, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(N(C)c3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NSXLLHJZQNFGCH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.75, ALogP 5.71, HBA 10, HBD 0, PSA 76.08, QED 0.19
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)nc(-c2ccco2)n1
InChIKey: HHWVHFMQYVXKIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)nc(-c2ccco2)n1
InChIKey: HOVBRZHJQAGWFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.29, ALogP 1.04, HBA 7, HBD 2, PSA 119.82, QED 0.74
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2)n1
InChIKey: JEPXTONICDQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 305.34, ALogP 2.05, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: VUEUUBBKHHONJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.35, ALogP 1.92, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: HKDRLLSZDIGQIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 0.39, HBA 6, HBD 2, PSA 103.02, QED 0.82
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2F)cc1
InChIKey: JPYYDRVIKSEUEF-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 256.28, ALogP 3.73, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc2c(c1OC)Cc1c-2[nH]c2ccccc12
InChIKey: HXUVQFMDYLJGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): Oc1cc2c(cc1O)-c1[nH]c3ccccc3c1C2
InChIKey: YDURXESSACUHKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.41
Compound (SMILES): Oc1cc(O)c2c(c1)Cc1c-2[nH]c2ccccc12
InChIKey: IABLZJVCQVFTFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 237.26, ALogP 3.15, HBA 2, HBD 3, PSA 56.25, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)o1
InChIKey: DXUBNDHKMQSSDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): COc1ccc(OC)c2c1Cc1c-2[nH]c2ccccc12
InChIKey: BQCBITRXCKSWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): Cc1csc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)n1
InChIKey: IGVWFYUNOUIDFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.41, ALogP 2.12, HBA 7, HBD 2, PSA 106.68, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OC
InChIKey: YJLOLSDWRBWJAG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OCCCN1CCN(C)CC1
InChIKey: DPYASQWYHILTBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OCCCN3CCN(C)CC3)cc12
InChIKey: FLGQTDLHJSQLIG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1
InChIKey: KHEXPUZMPCBDCB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)cc1
InChIKey: FINPWYXFHAASPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1
InChIKey: ZVYYCMRDDCYZAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SSHDKAJDJAVHAF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 554.72, ALogP 5.98, HBA 9, HBD 1, PSA 75.64, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: RGGYJEYZTPRESN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 5.86, HBA 9, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2F)n1
InChIKey: VYYOZWHQGQCBOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.33, ALogP 2.19, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)c1
InChIKey: AWIQRLYARUXAKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.37, ALogP 2.06, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2)nc(N)n1
InChIKey: UKTAKBCSHJYUMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.37, ALogP 2.36, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2F)nc(N)n1
InChIKey: OMKGDUNXJZBSSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.36, ALogP 2.5, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: YQMZJMKFBPBGJZ-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.51, ALogP 4.98, HBA 5, HBD 2, PSA 85.22, QED 0.61
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)n1
InChIKey: JWJMIQCWBFWBLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(C)c(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)n1
InChIKey: IHJMUJRGBAZKRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1cc(C)nc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)c1
InChIKey: HPDQBZCPEASACQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCOc1ccccc1
InChIKey: DIUXXSDTVUVPCU-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.43, ALogP 3.88, HBA 5, HBD 1, PSA 73.58, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCCCOc1ccccc1
InChIKey: RVLUXUBUNBILRZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.46, ALogP 4.27, HBA 5, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2Cl)nc(N)n1
InChIKey: AZTIAPCDZAYYTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.81, ALogP 3.01, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(Cl)c2)nc(N)n1
InChIKey: UEEYBUDDHSTDBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.81, ALogP 3.01, HBA 5, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: ANWQSYZVEBWUCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 2.92, HBA 5, HBD 2, PSA 93.79, QED 0.74
Compound (SMILES): CN(C)CCC1c2ccccc2Cc2ccccc21
InChIKey: LGIIUKGHECNJNZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 251.37, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1cc2ccccc2o1
InChIKey: WWCNZHFOUQGWKB-BQYQJAHWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.42, ALogP 4.4, HBA 5, HBD 1, PSA 77.49, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: VQJMRQUZONINAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)c1
InChIKey: KBDRHCFCSHAAEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)c(C)n3)nc(N)n2)o1
InChIKey: YRRBXUFUNLNHRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IWLZOZCKKUEBQR-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: PZIMWNVGBTWRON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 7902 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.42, ALogP 2.76, HBA 6, HBD 2, PSA 103.02, QED 0.7
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2ccccc2C#N)nc(N)n1
InChIKey: HRZQUYPTNWLNOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.38, ALogP 2.23, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(C#N)c2)nc(N)n1
InChIKey: JUZVEXMCTHOVQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.38, ALogP 2.23, HBA 6, HBD 2, PSA 117.58, QED 0.75
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: ONAGVLNKMZQLAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.51, ALogP 5.11, HBA 4, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)cc1
InChIKey: CCIDSDCHIWRPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.4, ALogP 2.67, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccn3C)nc(N)n2)o1
InChIKey: ZGQWFONFARBCNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 311.35, ALogP 1.9, HBA 6, HBD 2, PSA 98.97, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: FUTWRVQKLRHQKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 0.7, HBA 6, HBD 2, PSA 103.02, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc(N)nc(C(=O)NCc3ccccn3)c2C)o1
InChIKey: YRCMAVSQCRYFRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc[nH]3)nc(N)n2)o1
InChIKey: OHYATDXPRIBEDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 297.32, ALogP 1.89, HBA 5, HBD 3, PSA 109.83, QED 0.68
Compound (SMILES): NCCC(c1ccccc1)c1ccccc1
InChIKey: KISZTEOELCMZPY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 2758 nM (pChEMBL 5.559999942779541)
Descriptors: MW 211.31, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BAXFMLZOUPMNQW-ZHACJKMWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(CN2CCCC2=O)cc1OCCc1ccc2ccccc2c1
InChIKey: UZFYCISOWWEDLU-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.49, ALogP 4.68, HBA 3, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ncccc2C)nc(N)n1
InChIKey: SKIXXTANEXOQMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)c1
InChIKey: BOJBVPSBZMUXPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): CCc1c(C(=O)NCc2ccccn2)nc(N)nc1-c1ccc(C)o1
InChIKey: HZJBTXVDTJIKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.38, ALogP 2.51, HBA 6, HBD 2, PSA 106.93, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(N)nc(C(=O)NCc3ncccc3C)c2C)o1
InChIKey: CIVPEXGIYUUOTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.38, ALogP 2.57, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)n3C)nc(N)n2)o1
InChIKey: LEABFFRGVMYHEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.37, ALogP 2.2, HBA 6, HBD 2, PSA 98.97, QED 0.77
Compound (SMILES): CNCCC(c1ccccc1)c1ccccc1
InChIKey: AKEGHAUFMKCWGX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 225.34, ALogP 3.43, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccc1
InChIKey: YHDCGYWZEFIUHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 239.36, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NCCCC(c1ccccc1)c1ccccc1
InChIKey: MAAQGZFMFXQVOG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 225.33, ALogP 3.56, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CNCCCC(c1ccccc1)c1ccccc1
InChIKey: GRKYNTKPAFRLLZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 239.36, ALogP 3.82, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc[nH]3)nc(N)n2)o1
InChIKey: HHRCJSSFNCDUDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.31, ALogP 1.28, HBA 6, HBD 3, PSA 122.72, QED 0.67
Compound (SMILES): O=C(O)COCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BHCJZNGDYXVVII-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed as inhibition of PGE2-stimulated intracellular calcium concentration
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.48, ALogP 4.31, HBA 5, HBD 1, PSA 73.58, QED 0.42
Compound (SMILES): CCc1c(C(=O)NCc2ncccc2C)nc(N)nc1-c1ccc(C)o1
InChIKey: YOVOVQDSVQMVGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.41, ALogP 2.82, HBA 6, HBD 2, PSA 106.93, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)ncn2)o1
InChIKey: WIWUJNVPPHZIBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 294.31, ALogP 2.37, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1
InChIKey: IUZJLAZMQMGQLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.34, ALogP 2.68, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CN(C)CCCC(c1ccccc1)c1ccccc1
InChIKey: BDSUMBDGCUOHGR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 253.39, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.75