lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXJSBLSJIPTHM-CDJZJNNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.65, ALogP -0.58, HBA 12, HBD 3, PSA 198.65, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LZSNZHCGBZCKRL-WVXKDWSHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 604.62, ALogP -1.47, HBA 13, HBD 4, PSA 227.75, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-HNGBAHPMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-RCQOQWBPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-CCHDLNLLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-RFRSCTKSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DPKJCZARKQYRBH-TZDACTGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 849.84, ALogP -0.76, HBA 20, HBD 3, PSA 296.01, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VTHZQPKHTWURQR-LZWHNZSHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 863.87, ALogP -1.08, HBA 20, HBD 3, PSA 296.01, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HIPPBEHEOAILBH-DWJUDJHJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 877.9, ALogP -1.04, HBA 20, HBD 3, PSA 296.01, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NNC(=O)c3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WDFBMSONXFYEHT-FJYVYTOGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 892.87, ALogP -1.94, HBA 21, HBD 4, PSA 325.11, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-RMPHRYRLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-UJPOAAIJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-BZNQNGANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: PECXPDOXZCZHML-YBXAARCKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP -2.58, HBA 8, HBD 7, PSA 174.37, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: AXCCCZJZUNRODT-KSSYENDESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.47, ALogP -2.9, HBA 8, HBD 7, PSA 174.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: JEATYFJZADYIEM-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 421.5, ALogP -2.86, HBA 8, HBD 7, PSA 174.37, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WSACTURKHQODAF-VFZGUZRASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.47, ALogP -3.76, HBA 9, HBD 8, PSA 203.47, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-YMJSIHPXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-CRINDFDSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-OIIXUNCGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-PXNBZHPASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QLSJUBOKAWBLMY-MUKCROHVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 555.58, ALogP -4.76, HBA 13, HBD 10, PSA 253.52, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: NEJCLTSPAQHOPT-BAGUKLQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 569.61, ALogP -5.08, HBA 13, HBD 10, PSA 253.52, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: QCRSWRRWTNXQPE-YAIANMIZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 583.64, ALogP -5.04, HBA 13, HBD 10, PSA 253.52, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: UWEDBHSAACZEPG-ZZXZVDIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 598.61, ALogP -5.93, HBA 14, HBD 11, PSA 282.62, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RERIAKYZUKGJAO-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 662.66, ALogP 5.02, HBA 6, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RDUGYQQEXNRCGC-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 777.84, ALogP 5.89, HBA 7, HBD 1, PSA 118.14, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: MJFLFXGBXCYYBE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 734.75, ALogP 4.97, HBA 8, HBD 1, PSA 121.38, QED 0.26
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: ZQYNKQMSMAYILY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 706.69, ALogP 4.36, HBA 8, HBD 2, PSA 144.16, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: MOGLMCFKWQOTGR-SNYZSRNZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 721.71, ALogP 3.3, HBA 9, HBD 3, PSA 170.18, QED 0.27
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: UMACIFRMSHJBID-JCOPYZAKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 749.76, ALogP 3.9, HBA 9, HBD 2, PSA 147.4, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIKey: BOGSDEWWCZKTRA-YCBFMBTMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 735.73, ALogP 3.69, HBA 9, HBD 3, PSA 170.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: VAPXGJLOVGWRSF-CZCBIWLKSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 778.82, ALogP 4.44, HBA 8, HBD 2, PSA 144.16, QED 0.19
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: VUOASTZPUHNEMP-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 708.75, ALogP 4.56, HBA 6, HBD 1, PSA 97.83, QED 0.31
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: ITRSKYFIQGURRZ-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 722.78, ALogP 4.95, HBA 6, HBD 1, PSA 97.83, QED 0.28
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: KHKJLJIWCXWDPT-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 736.81, ALogP 5.34, HBA 6, HBD 1, PSA 97.83, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: WABYOAMOACDXPL-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 750.83, ALogP 5.73, HBA 6, HBD 1, PSA 97.83, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PCAXJJPBLHJFLG-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 764.86, ALogP 6.12, HBA 6, HBD 1, PSA 97.83, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: GGTOBIZIDZXHKA-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 676.69, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.34
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCN(C)CC6)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: MZYWBRKBYVVOQX-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 691.7, ALogP 4.17, HBA 7, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CC5)CC[N+](C)(C)CC6)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SFFYVRPLWQGRDX-UHFFFAOYSA-L
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 706.74, ALogP 4.31, HBA 6, HBD 1, PSA 97.83, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RTXNYEOMUYQTLP-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 749.83, ALogP 5.98, HBA 7, HBD 1, PSA 101.07, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: HZIYCCZTVOUUCW-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 678.7, ALogP 5.51, HBA 6, HBD 1, PSA 97.83, QED 0.3
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: HKUZMYZMWKQNLP-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 692.73, ALogP 5.9, HBA 6, HBD 1, PSA 97.83, QED 0.27
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: RYYIEEWYHNPJIK-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 706.76, ALogP 6.29, HBA 6, HBD 1, PSA 97.83, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XOULEAFMWQJXAH-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.78, ALogP 6.68, HBA 6, HBD 1, PSA 97.83, QED 0.17
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XTBKPRIJPGOTAX-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 721.77, ALogP 5.1, HBA 7, HBD 2, PSA 109.86, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: FMQSMZIECQFOSI-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 735.8, ALogP 5.49, HBA 7, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: JHCMQWQZXDESCL-UHFFFAOYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 749.83, ALogP 5.88, HBA 7, HBD 2, PSA 109.86, QED 0.16
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3)[nH]c2n1
InChIKey: YHWUBFBUCSKQSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: HVYYWYVBZRALDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: OBTGJXIDKZVSAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.37, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.28
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)cc3)c2n1
InChIKey: BHRRBEIGFFNGJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.72, ALogP 5.22, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): c1ccc([C@@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-RYUDHWBXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2COC(C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NEPJUHHUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2CO[C@@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NWDGAFQWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-NEPJUHHUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-RYUDHWBXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2(c3ccccc3)COC(C3=NCCN3)CO2)cc1
InChIKey: GTRWYVABSCIMJN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(C3=NCCN3)O2)cc1
InChIKey: VMIZIRROPNWIIU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GDCLPRBKLVQFME-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: AZYIPQZUIGVQDL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ccc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: YGJJZTOCYLHLSM-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): COc1ccc2cccc(Oc3ccc4nc(C)n(C[C@H]5CCCN(C(C)C)C5)c(=O)c4n3)c2n1
InChIKey: CZCNIZFMOBPOKU-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 473.58, ALogP 4.57, HBA 8, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DAFSCUDUKCWLDL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ONJYCUBPRIPKCO-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: IAOJMVQPBCXIRY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.58, ALogP 4.62, HBA 8, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)c4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CNHLUIVXXBPRHX-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 461.54, ALogP 4.7, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ODQAANQNXCBEOY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.48, ALogP 3.55, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: SLLPFGCVLARIOH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.93, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DIKDHUPJACSGDO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 462.53, ALogP 4.09, HBA 8, HBD 0, PSA 86.03, QED 0.44
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: ISFRHUBPXUQPEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.77, ALogP 3.33, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F
InChIKey: KFLLCGLJRIFHBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1
InChIKey: GRTUMJJZJZNLTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1
InChIKey: OIGQZTMGBRXJGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 2.98, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1
InChIKey: IEHLSMOTICOXDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.41, ALogP 3.74, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1
InChIKey: ODCZTIYVQFAGNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 2.51, HBA 7, HBD 1, PSA 89.72, QED 0.69
Compound (SMILES): O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1
InChIKey: SDVYNDQTJXGRQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.84, ALogP 5.11, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1
InChIKey: LCQRNLSJVMJXSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.31, ALogP 2.07, HBA 6, HBD 1, PSA 90.14, QED 0.78
Compound (SMILES): COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HHPDSXQOWLZSJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl
InChIKey: WRXXFXXFVZTLLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HVBDEXVIGNSGMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl
InChIKey: NUTHTHBJRHLFCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.21, ALogP 3.98, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C(C)=O)nccc12
InChIKey: SNGVLDNQSXBDPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 240.26, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): Oc1ccc2ccc(=S)oc2c1
InChIKey: XUMJTYZMTAEULK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): C=CCOc1ccc2oc(=O)ccc2c1
InChIKey: SKCYGVFSCSKCJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)ccc2c1
InChIKey: QWMIJMAYGIBZKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=S)ccc2c1
InChIKey: OMKXOCMIIFVIAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.48
Compound (SMILES): Oc1ccc2oc(=S)ccc2c1
InChIKey: FGHZVFOCIYABBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=O)oc2c1
InChIKey: ZRNFFKTXFYQLAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=S)oc2c1
InChIKey: CUOZXHRKZBILNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.48
Compound (SMILES): C=CCOc1cc(=O)oc2ccccc12
InChIKey: LWRKLYVFSHDLMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): C=CCOc1ccc2oc(=S)ccc2c1
InChIKey: BFJPCOLVRFNXSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1ccc2ccc(=S)oc2c1
InChIKey: JKHHDRMDQLMVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1cc(=S)oc2ccccc12
InChIKey: MEMTWQDEDUVXIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): O=c1ccc2ccc(OCCO)cc2o1
InChIKey: VUUDXIAZPYKJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 206.2, ALogP 1.16, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: RCBJZLPHIUHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.39, ALogP 2.89, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): O=c1ccc2ccc(OCCF)cc2o1
InChIKey: FBHXAUGTHCZQOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 208.19, ALogP 2.14, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IPGFTURWEBMLSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.36, ALogP 4.36, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)OC(C)(C)C)ccc12
InChIKey: PMMDIGKKLWVZFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 275.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Competitive inhibition of human CSNK2A1/2B by Lineweaver-Burk plot analysis in presence of cosubstrate ATP
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O
InChIKey: SOUZORJPTHGIJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.41, ALogP 4.46, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCC2)n1c(-c2cscn2)nc2ccccc21
InChIKey: WTYJTTONBVBGNX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.47, ALogP 4.29, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl
InChIKey: FYPBWYRJVFZUDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.8, ALogP 3.64, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1
InChIKey: CMKYBUFVJSEEFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.8, ALogP 3.34, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl
InChIKey: ACCHERNYKNJQCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.77, ALogP 4.35, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl
InChIKey: FTVSRDXTCVDLNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl
InChIKey: JURAKDUDMWGHDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.79, ALogP 3.03, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl
InChIKey: NYYMLWAYQLILSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 357.8, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl
InChIKey: KBXYDHLQCHHCKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.81, ALogP 3.58, HBA 6, HBD 1, PSA 81.66, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: MBQCZEPAGIDJLM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): CSc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: YTKFVLQPSPLXGG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52