lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H](CO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-BWRNHTRDSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4O[C@@H](CO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XCYFZWJSUGHZTC-UMRPHJNKSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 624.64, ALogP 2.21, HBA 12, HBD 3, PSA 151.6, QED 0.3
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4COC[C@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: OVOVDBXSEFZMNO-ZYULIPTCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 594.61, ALogP 2.24, HBA 11, HBD 3, PSA 142.37, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CCC[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: QJTDBNUOGMBVKE-XIDCDTCBSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.64, ALogP 3.39, HBA 10, HBD 3, PSA 133.14, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: HYLOONIBWUNKDH-PXIJUOARSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.5, ALogP 2.83, HBA 8, HBD 3, PSA 114.68, QED 0.48
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4COC[C@H]([C@H](O)CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: VLLCANNFGBMAID-BLVHDQTMSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-luciferase construct assessed as reduction in translation initiation incubated for 24 hrs by differential translation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.64, ALogP 1.6, HBA 12, HBD 4, PSA 162.6, QED 0.25
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C.O=C(O)C(=O)O
InChIKey: IIELZHYJYZBSGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cc(O)ccc1F
InChIKey: UFBYJINGGRNSFO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 3804 nM (pChEMBL 5.420000076293945)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1Cl
InChIKey: UDWIACZONBOQSR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.75, ALogP 3.75, HBA 5, HBD 3, PSA 82.45, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F
InChIKey: WAIPUKHVRXNDDF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 322.29, ALogP 3.24, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c(O)c1F
InChIKey: RMBILYQEEBGBKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 322.29, ALogP 3.24, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: VNFKNZZMHWECIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 318.33, ALogP 3.12, HBA 5, HBD 2, PSA 73.66, QED 0.76
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: RIYCHKQKHFIRTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COc1ccc2nc(C(=O)c3ccc(F)c(O)c3)sc2c1
InChIKey: PKFJPFABNDZIRG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 303.31, ALogP 3.38, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1nc2ccccc2s1
InChIKey: UOBOJVVAQWOAJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 273.29, ALogP 3.37, HBA 4, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1F
InChIKey: AYGCRIOYDRWFHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccc(O)cc3s2)cc1O
InChIKey: PJRMJIREEYPPSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 285.32, ALogP 3.25, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1O
InChIKey: ZFCZNYJPBZYVQJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 287.3, ALogP 2.64, HBA 6, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)c(O)c1)c1nc2ccc(O)cc2s1
InChIKey: SQIHYDCREFLLIR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.39, ALogP 4.73, HBA 6, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1
InChIKey: XGCKLYXJNJVNJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 9264 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.31, ALogP 2.96, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1F
InChIKey: LPVRDSFQKVCESR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 microsomal fraction using unlabelled and [2,4,6,7-3H]estradiol as substrate after 20 mins by HPLC analysis in presence of NAD+
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c(O)c1
InChIKey: IRWLRRFQPKSUGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(c1cccc(O)c1)c1nc2ccc(O)cc2s1
InChIKey: GXWWBPPCAWVCJU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 271.3, ALogP 2.94, HBA 5, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): O=C(c1nc2ccc(O)cc2s1)c1cccc(O)c1F
InChIKey: MTZNQBNVWKUPPC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 cytosolic fraction using unlabelled and [2,4,6,7-3H]estrone as substrate after 10 mins by HPLC analysis in presence of NADH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 289.29, ALogP 3.08, HBA 5, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: UAEPBQTUPNIHHU-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at FLAG-tagged human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: RZODOBPLCHHWNR-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NCMQVOQOKBIHPA-MHRDGXECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at FLAG-tagged human ghrelin receptor Ser123:Tyr mutant expressed in COS 7 cells using [2-3H]myo-inositol by inositol triphosphate turnover assay
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 902.15, ALogP 3.81, HBA 8, HBD 9, PSA 256.42, QED 0.04
Compound (SMILES): CC[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-HXYJNCDLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: LXOVHAITIOGBCU-GKCFGQDOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.85, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: HKUIYLBPJCABPX-OIBVFGGESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.88, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): CC(C)[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: HKUIYLBPJCABPX-IVJGCZHASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.88, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](C3CCC3)C3CC3)nc(Cl)nc21
InChIKey: WZOIXKQLNKXZRP-RJUOPTFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](C3CCC3)C3CC3)nc(Cl)nc21
InChIKey: WZOIXKQLNKXZRP-ONSZXBOBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](CC3CC3)C3CC3)nc(Cl)nc21
InChIKey: OSRIGBPVOYCSJJ-ONSZXBOBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc21
InChIKey: OSRIGBPVOYCSJJ-RJUOPTFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 389.89, ALogP 2.38, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](c3ccccc3)C3CC3)nc(Cl)nc21
InChIKey: NSOKXABWNKYUGW-YRKZSDTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.89, ALogP 2.96, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)ncnc21
InChIKey: UBNXRZKXIVHACY-WUFOEMFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 341.42, ALogP 1.34, HBA 7, HBD 3, PSA 96.09, QED 0.76
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(I)nc21
InChIKey: RSQOZOYGQGWIDM-HLXQIYJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.31, ALogP 1.94, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): NNc1nc(NC(C2CC2)C2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: KDIWIKZCXLRHOH-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.45, ALogP 0.62, HBA 9, HBD 5, PSA 134.14, QED 0.37
Compound (SMILES): COC(=O)c1cnn(-c2nc(NC(C3CC3)C3CC3)c3ncn([C@H]4[C@H](O)[C@H](O)[C@@H]5C[C@@H]54)c3n2)c1
InChIKey: YBDZYTKFWCAUDK-MFVLPEOLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK293 cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.51, ALogP 1.31, HBA 11, HBD 3, PSA 140.21, QED 0.44
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC(C3CC3)C3CC3)c3ncn([C@H]4[C@H](O)[C@H](O)[C@@H]5C[C@@H]54)c3n2)c1
InChIKey: MZVUWDOWHZNSDI-NFIDOXACSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 451.49, ALogP 1.22, HBA 10, HBD 4, PSA 151.21, QED 0.42
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: DLLBDGSHJQQCKC-WUFOEMFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 min by Perkin Elmer Liquid Scintillation Analyzer
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.89, ALogP 2.24, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21
InChIKey: ABFIZLKSVSXUKS-MFVLPEOLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CN(C)CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: FRGBZZPUEOIMQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.41, ALogP 1.79, HBA 8, HBD 1, PSA 84.65, QED 0.57
Compound (SMILES): N[C@@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1
InChIKey: MPTVBCUATPSHDI-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.4, ALogP 1.36, HBA 8, HBD 1, PSA 98.64, QED 0.6
Compound (SMILES): OC1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1
InChIKey: DSXKHNQVXUJTRO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.38, ALogP 1.39, HBA 8, HBD 1, PSA 92.85, QED 0.6
Compound (SMILES): CN1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)CC1
InChIKey: YPNULYBRDBURME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.43, ALogP 1.57, HBA 8, HBD 0, PSA 75.86, QED 0.55
Compound (SMILES): CN(C)CCOc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: XCECIQOQNJBRNC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 349.4, ALogP 1.76, HBA 8, HBD 0, PSA 81.85, QED 0.52
Compound (SMILES): Oc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1
InChIKey: WQEBVEIWYSZODC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.32, ALogP 2.78, HBA 6, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): COc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1
InChIKey: JMFRERGITRZIIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.34, ALogP 3.08, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): Fc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1
InChIKey: AXUUDVBUGHICDU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.31, ALogP 3.21, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Fc1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1
InChIKey: CKFQEUMTXTUBDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 356.36, ALogP 3.62, HBA 6, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): COc1ccc(Cn2nnc3ncc(-c4cnn(C)c4)nc32)cc1
InChIKey: ONQWNZBTZPQULG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.34, ALogP 1.68, HBA 8, HBD 0, PSA 83.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5c(c4)CCO5)c3n2)cn1
InChIKey: RDULYZJLNXXKAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 333.36, ALogP 1.6, HBA 8, HBD 0, PSA 83.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5c(c4)OCCO5)c3n2)cn1
InChIKey: RSNMZPGHDNIUJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.35, ALogP 1.44, HBA 9, HBD 0, PSA 92.77, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: NEXCQDVISDLHJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.37, ALogP 2.22, HBA 8, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cn[nH]c5)nc43)cc2c1
InChIKey: FGMRPEYTSBXJGP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.34, ALogP 2.21, HBA 7, HBD 1, PSA 98.06, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: QQVKHORPCQCCPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.38, ALogP 1.77, HBA 9, HBD 1, PSA 124.5, QED 0.48
Compound (SMILES): CC(C)(O)Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: HTPDWACPZMDRRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.45, ALogP 2.45, HBA 9, HBD 1, PSA 107.43, QED 0.48
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: FWNNLNVSDTXPTH-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1051.68
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C)(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: RPXODVJZSQMEMB-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1065.7
Compound (SMILES): CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: WQCBFZDVUJBJNR-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1065.7
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: PNAMBQGMTWMVBZ-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1079.73
Compound (SMILES): CCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: IPSKTHFDBLZHPS-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1079.73
Compound (SMILES): CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: OYRPKYOIWRHSMN-HUESYALOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1093.76
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(OC(C)C)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: WBUFDZQVTAYDHD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 838.52, ALogP 7.6, HBA 9, HBD 2, PSA 102.39, QED 0.11
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: SDVXXXQKINNLNS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 912.5, ALogP 7.11, HBA 10, HBD 2, PSA 127.3, QED 0.12
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(S(C)(=O)=O)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: VKOHBAFPRYGTSG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2543 nM (pChEMBL 5.590000152587891)
Descriptors: MW 858.53, ALogP 6.22, HBA 10, HBD 2, PSA 127.3, QED 0.13
Compound (SMILES): CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCCCN6CCN(C)CC6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)c1
InChIKey: FUFSCRKUVQKMFD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 872.56, ALogP 6.61, HBA 10, HBD 2, PSA 127.3, QED 0.12
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc(S(=O)(=O)C6CC6)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: ICRINRJKJWZZBP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 884.57, ALogP 6.75, HBA 10, HBD 2, PSA 127.3, QED 0.12
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: KTZZLEDQJJPACQ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 995.61, ALogP 9.96, HBA 11, HBD 3, PSA 144.29, QED 0.08
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: HEXLWCYATIWTTD-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1037.65
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: AGZRUDZQXOKXMC-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1007.62
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: QFEVODPERDFEPA-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1021.65
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCCCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: MWYHHIIMXQLLQG-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1035.68
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CC(O)C6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: AWZSYBDJTXIAFX-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1023.62
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: OYOOBXUEPDUQJL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 825.44, ALogP 6.72, HBA 10, HBD 2, PSA 136.3, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccccc5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: MMOVKWAFRJUUCC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 780.44, ALogP 6.82, HBA 8, HBD 2, PSA 93.16, QED 0.13
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: AKZFRMNXBLFDNN-GVHKZQBISA-K
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction by telomeric repeat amplification protocol
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
InChIKey: MIQUEZGHEJGPJB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction by telomeric repeat amplification protocol
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(OC)c1C2=O
InChIKey: FXCBZGHGMRSWJD-MHZLTWQESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction followed by compound washout by spin-telomeric repeat amplification protocol
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.45, ALogP 2.78, HBA 12, HBD 2, PSA 168.03, QED 0.47
Compound (SMILES): COc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)c1
InChIKey: UZKQDVQDTPMLND-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)cc1
InChIKey: MNXKPCMBSHLSPT-KQWNVCNZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CN1CCCC1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: TYFNXKAGLYTLIQ-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): NC1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2F)S3)C1
InChIKey: NQSNOUGKZHUKPA-ZDLGFXPLSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.45, ALogP 3.08, HBA 4, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): O=C1Nc2cc(C(=O)NCc3ccccc3)ccc2S/C1=C\c1ccccc1F
InChIKey: YEBGMBKMPVCCIX-BKUYFWCQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 404.47, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CN(C)c1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: WZJHTAVVRSUGAY-UCQKPKSFSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.54, ALogP 4.91, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: WVZWNOATQPTBMX-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.5, ALogP 3.74, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1
InChIKey: DNFDEEKAWODGRF-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCC3)ccc2S/C1=C\c1ccccc1Cl
InChIKey: OEQUVNOKRBDVHU-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.96, ALogP 4.25, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Cc1cccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: LPJFPKOKZZHARA-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 407.54, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: NAYJVDUAHSZEIR-QNGOZBTKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: ODDAZTKYEFUEQO-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.5, ALogP 2.97, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1F
InChIKey: XPJCVUIUHLEGDN-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 439.56, ALogP 4.52, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1Cl
InChIKey: RDSVSQIQTVEKQT-JWGURIENSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 456.01, ALogP 5.03, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)S2
InChIKey: UUMOZSZRPWNYRV-WQRHYEAKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 401.92, ALogP 3.72, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN(C)C)cc3NC2=O)cc1
InChIKey: BUEACNCKCCEEFW-UNOMPAQXSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 397.5, ALogP 3.07, HBA 5, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: XMIUZHBZBZCTRN-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.53, ALogP 3.84, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: AGSWJCGWRGCGSY-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 mins by orthogonal assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.52, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2
InChIKey: ZXWLLRQFVGQWBH-ZHZULCJRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 429.97, ALogP 4.5, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(C)c1)S2
InChIKey: NXFIUUQTIPXCBL-STZFKDTASA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25856
Assay: Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 2 hrs by resazurin/diaphorasecoupled assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 409.56, ALogP 4.15, HBA 4, HBD 2, PSA 61.44, QED 0.67