lovingscience/chembl-v37-raw-activities huggingface dataset:
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 1760 nM (pChEMBL 5.75)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
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(N[C@H](c3ccccc3)C3CC3)nc(Cl)nc21
InChIKey: NSOKXABWNKYUGW-NRNHGZALSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (unknown origin)
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.97, ALogP 3.55, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): CS(=O)(=O)O.OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: HBEMHKVWZJTVOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.39, ALogP 1.67, HBA 9, HBD 1, PSA 107.43, QED 0.5
Compound (SMILES): CN(C)CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: FRGBZZPUEOIMQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.37, ALogP 2.22, HBA 8, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3nnn(Cc4ccc5ncncc5c4)c3n2)cn1
InChIKey: GOZJFYPHSFFUKS-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 343.35, ALogP 1.61, HBA 9, HBD 0, PSA 100.09, QED 0.49
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.45, ALogP 2.45, HBA 9, HBD 1, PSA 107.43, QED 0.48
Compound (SMILES): Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(CO)cc3)C[C@@H]1O2
InChIKey: VOSGBTIUAVXGTR-WWIHDFJWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.5, ALogP 3.81, HBA 5, HBD 2, PSA 71.7, QED 0.78
Compound (SMILES): Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(O)c(F)c3)C[C@@H]1O2
InChIKey: YVZIHEXHPIHHAQ-OBMOGGBGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.46, ALogP 4.16, HBA 5, HBD 2, PSA 71.7, QED 0.79
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
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: Binding affinity to N-terminal 6xHis-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
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 followed by compound washout by spin-telomeric repeat amplification protocol
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
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 followed by compound washout by spin-telomeric repeat amplification protocol
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
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 human telomerase by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.45, ALogP 2.78, HBA 12, HBD 2, PSA 168.03, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(OC)c(F)cc2c1=O
InChIKey: DOZLEHUEJAQJNJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD after 5 to 10 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.35, ALogP 3.25, HBA 6, HBD 1, PSA 86.85, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIKey: ZFKZCGYBLXYLJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD after 5 to 10 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.44, ALogP 5.31, HBA 5, HBD 1, PSA 77.62, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIKey: ZIRLMVDCUSOULK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD after 5 to 10 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.78, ALogP 4.17, HBA 4, HBD 1, PSA 68.39, QED 0.69
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 45 mins by orthogonal assay
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
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 45 mins by orthogonal 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 45 mins by orthogonal assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
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 45 mins by orthogonal assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 45 mins by orthogonal 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 45 mins by orthogonal assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
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 = 25200 nM (pChEMBL 4.599999904632568)
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 45 mins by orthogonal assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
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 45 mins by orthogonal assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
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 45 mins by orthogonal assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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 45 mins by orthogonal assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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 45 mins by orthogonal 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 45 mins by orthogonal assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 45 mins by orthogonal assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
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 45 mins by orthogonal assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
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 45 mins by orthogonal 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 45 mins by orthogonal assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
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 = 4800 nM (pChEMBL 5.320000171661377)
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 45 mins by orthogonal assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
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 45 mins by orthogonal assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 409.56, ALogP 4.15, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(OC)c(OC)c1)S2
InChIKey: QHLUEYJHHFKGGV-HMAPJEAMSA-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 455.58, ALogP 3.86, HBA 6, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: BVQSTJFZRIGREY-JWGURIENSA-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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.58, ALogP 4.62, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GXHIGQGWYQGHIN-KQWNVCNZSA-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 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 437.61, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-BKUYFWCQSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
InChIKey: GAXDNYTWZRXOEK-XKZIYDEJSA-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-STZFKDTASA-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 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1)S2
InChIKey: NSFXNYRTFOGQJW-BKUYFWCQSA-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 407.54, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1C)S2
InChIKey: FQKAVFJMJRUZJG-HMAPJEAMSA-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 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1OC)S2
InChIKey: BKWZAHOLBACJIV-HMAPJEAMSA-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.57, ALogP 3.99, HBA 5, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2
InChIKey: SNWYWCATTRKMFA-MTJSOVHGSA-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 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2
InChIKey: WFXQSSYJYIVJOQ-MTJSOVHGSA-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2
InChIKey: MIKXUARWWNWLNR-NDENLUEZSA-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2
InChIKey: LFXUVASFWMONBG-MTJSOVHGSA-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 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.52, ALogP 4.26, HBA 4, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc3ccccc13)S2
InChIKey: QPZZKOMZVLEYLS-XYGWBWBKSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc3ccccc3c1)S2
InChIKey: LPQIKYWPLVZCAS-MYYYXRDXSA-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.6, ALogP 5.14, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: MKEVLCTWFZMTOW-UHFFFAOYSA-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 319.43, ALogP 1.94, HBA 4, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(Cc1ccccc1F)S2
InChIKey: GJOKBHBAUQVYFQ-UHFFFAOYSA-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 427.55, ALogP 3.7, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-OJSPLJLUSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-WBRURWICSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
InChIKey: FZSWPUOTMIRFQO-HMAPJEAMSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.56, ALogP 4.52, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): CN(C)CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: BWWZBAPDCWXGKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.46, ALogP 2.24, HBA 9, HBD 0, PSA 90.44, QED 0.43
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn(CCN6CCCC6)c5)nc43)cc2c1
InChIKey: TZEHZNXZLKHMQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.5, ALogP 2.78, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C1CCCN1CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: MZJGVMSBISATEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.48, ALogP 2.3, HBA 9, HBD 0, PSA 107.51, QED 0.4
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn([C@@H]6CCNC6)c5)nc43)cc2c1
InChIKey: APDIXVQXPVLGGS-QGZVFWFLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.45, ALogP 2.22, HBA 9, HBD 1, PSA 99.23, QED 0.5
Compound (SMILES): c1cnc2ccc(Cn3nnc4ncc(-c5cnn(C6CCNCC6)c5)nc43)cc2c1
InChIKey: IFAQDDNLMPFIAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.47, ALogP 2.61, HBA 9, HBD 1, PSA 99.23, QED 0.49
Compound (SMILES): c1cnc2ccc(Cn3nnc4nccnc43)cc2c1
InChIKey: RLFXAXXSQHSTFS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.28, ALogP 1.82, HBA 6, HBD 0, PSA 69.38, QED 0.55
Compound (SMILES): Cc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: WJNDOCURIXGUPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 276.3, ALogP 2.13, HBA 6, HBD 0, PSA 69.38, QED 0.56