lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)c(F)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: RXQZRDTUYYDUIN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 702.61, ALogP 6.41, HBA 10, HBD 1, PSA 112.86, QED 0.12
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c2C(F)(F)F)cc1
InChIKey: WUTYCVPPFZPUPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 17.28 nM (pChEMBL 7.760000228881836)
Descriptors: MW 696.66, ALogP 6.14, HBA 11, HBD 1, PSA 122.09, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C)c4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: FTNYLEQWPAHOGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 13.42 nM (pChEMBL 7.869999885559082)
Descriptors: MW 624.72, ALogP 6.88, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5)c4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: LSMQAIIXZQNXQM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 610.69, ALogP 6.57, HBA 9, HBD 1, PSA 103.63, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: CODZLYDUWWEMOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 678.69, ALogP 7.59, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: OIIPGLWIAWFBQK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 682.65, ALogP 7.42, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(C)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: WRHLIOGWJHQBHX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 12.89 nM (pChEMBL 7.889999866485596)
Descriptors: MW 678.69, ALogP 7.59, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5Cl)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BHCGVCIDYXFAEL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 699.1, ALogP 7.93, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)c(F)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: YGRLBDZCAHOYME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 700.64, ALogP 7.56, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c2C(F)(F)F)cc1
InChIKey: HAHHSTUUBWPNHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 19.39 nM (pChEMBL 7.710000038146973)
Descriptors: MW 694.69, ALogP 7.29, HBA 10, HBD 1, PSA 112.86, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C)c4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: XHOMYTXWOSNFKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 14.23 nM (pChEMBL 7.849999904632568)
Descriptors: MW 638.74, ALogP 7.13, HBA 9, HBD 1, PSA 103.63, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5)c4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: QMNMYAYUSXNUSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 624.72, ALogP 6.82, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UZKBOLDIUXTTCC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 692.71, ALogP 7.84, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: KKEHZDMMOKHTMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 696.68, ALogP 7.67, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(C)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: XHQYABUNYJJQNG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 14.49 nM (pChEMBL 7.840000152587891)
Descriptors: MW 692.71, ALogP 7.84, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: UVKUURMGKLVPAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 746.68, ALogP 8.55, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)c(F)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: BSPWNQRKZFSVIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 714.67, ALogP 7.81, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5cccc(Br)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: GBHGXZQKWMWHGD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 757.58, ALogP 8.29, HBA 9, HBD 1, PSA 103.63, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OPZFRGMIMMLJME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 693.7, ALogP 6.35, HBA 10, HBD 1, PSA 106.87, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5Cl)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: JLCOBIOZIRCTOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 714.12, ALogP 6.7, HBA 10, HBD 1, PSA 106.87, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(C)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: FKIGNRIKSXHZMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 15.39 nM (pChEMBL 7.809999942779541)
Descriptors: MW 693.7, ALogP 6.35, HBA 10, HBD 1, PSA 106.87, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccccc5C(F)(F)F)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: FIORSHYNVPDAAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 747.67, ALogP 7.06, HBA 10, HBD 1, PSA 106.87, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)c(F)c5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: NSBBTNXMJRENKO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 715.66, ALogP 6.32, HBA 10, HBD 1, PSA 106.87, QED 0.12
Compound (SMILES): COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)c(F)c3)c2C(F)(F)F)cc1
InChIKey: CSSBHVNHRINVEK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 25.43 nM (pChEMBL 7.590000152587891)
Descriptors: MW 709.7, ALogP 6.05, HBA 11, HBD 1, PSA 116.1, QED 0.12
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
InChIKey: AWAYHHGNFTVEIB-SJORKVTESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged pVHL (54 to 213 amino acids) (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.46, ALogP 2.36, HBA 5, HBD 2, PSA 95.67, QED 0.82
Compound (SMILES): O=c1ccc(CCc2ccccc2)cn1O
InChIKey: IRWLVSSHSTXILV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 1.87, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): O=c1ccc(CCCc2ccccc2)cn1O
InChIKey: KOXNWVZMZQHACE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 229.28, ALogP 2.26, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): O=c1ccc(Oc2ccccc2)cn1O
InChIKey: IOYPSIUXFLSRLH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 203.2, ALogP 1.88, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(=O)n(O)c1
InChIKey: KDUKHBYMSNCPCJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.12, ALogP -0.8, HBA 5, HBD 3, PSA 91.56, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(=O)n(O)c1
InChIKey: TUDNAPBPWJYBLH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.25, ALogP 1.02, HBA 4, HBD 2, PSA 71.33, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(=O)n(O)c1
InChIKey: CGLPPIDAROUZFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.25, ALogP 1.27, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=c1cccc(-c2ccccc2)n1O
InChIKey: XRYMTGSFNLEETI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.2, ALogP 1.75, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC(c1ccccc1)c1cccc(=O)n1O
InChIKey: LLBBXZMTRGYODH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 2.24, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=c1cccc(CCc2ccccc2)n1O
InChIKey: OZDVDDPBEQPALU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 1.87, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CCc2cccc(=O)n2O)cc1
InChIKey: LSOCSXAEUFGURS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.29, ALogP 1.66, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): O=C(NO)c1cccc(=O)n1O
InChIKey: CZVPFUHVAAJNNN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 170.12, ALogP -0.8, HBA 5, HBD 3, PSA 91.56, QED 0.29
Compound (SMILES): Cc1cc(COc2ccccc2)n(O)c(=O)c1
InChIKey: CBAIZBBKYBHCLT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 231.25, ALogP 1.97, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): Cc1ccn(O)c(=O)c1Cc1ccccc1
InChIKey: HBFPRVMEMDHUTD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): COc1cccc(Cc2c(C)ccn(O)c2=O)c1
InChIKey: KUWFOTYLUCFCAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1ccn(O)c(=O)c1Cc1cccc(O)c1
InChIKey: FLCZJBGSPNLZIU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): O=c1cc(O)cc(Cc2ccccc2)n1O
InChIKey: FFONDJMUEULHQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 217.22, ALogP 1.38, HBA 4, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: XCQKARAJMWTWSC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 231.25, ALogP 1.68, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): O=c1cc(CO)cc(Cc2ccccc2)n1O
InChIKey: ODVDHDZDNWBETL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 231.25, ALogP 1.17, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): CC(=O)OCc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: AEIGXJZDBLJRGV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.29, ALogP 1.74, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): COc1ccc(Cc2cc(C)cc(=O)n2O)cc1
InChIKey: CTIUUXCHZCONIB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): COc1cccc(Cc2cc(C)cc(=O)n2O)c1
InChIKey: DGGCEGKRLWMHDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
InChIKey: BJEQVSSLHUOXSE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): COc1ccccc1Cc1cc(C)cc(=O)n1O
InChIKey: ZNUWDUUTHOIGBV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1cc(Cc2ccccc2O)n(O)c(=O)c1
InChIKey: UTEYTAYFGVUNLE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): Cc1cc(Cc2cccc(F)c2)n(O)c(=O)c1
InChIKey: PSXPUUILDSBWEJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 233.24, ALogP 2.12, HBA 3, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): Cc1cc(Cc2c(F)c(F)c(F)c(F)c2F)n(O)c(=O)c1
InChIKey: HNLLBYBODRVZRQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.2, ALogP 2.68, HBA 3, HBD 1, PSA 42.23, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccc(C#N)cc2)n(O)c(=O)c1
InChIKey: YATHJJONJQLEIT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 1.86, HBA 4, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): Cc1cc(Cc2cccc(C#N)c2)n(O)c(=O)c1
InChIKey: IUVHERDYLCGADQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.26, ALogP 1.86, HBA 4, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): Cc1cc(Cc2cccc(C(=O)O)c2)n(O)c(=O)c1
InChIKey: URKWEBKWNANNDI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.26, ALogP 1.68, HBA 4, HBD 2, PSA 79.53, QED 0.82
Compound (SMILES): Cc1cc(Cc2cccc(C(N)=O)c2)n(O)c(=O)c1
InChIKey: IKCFHBGMNXDCJO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 258.28, ALogP 1.08, HBA 4, HBD 2, PSA 85.32, QED 0.81
Compound (SMILES): Cc1cc(Cc2ccc(C(F)(F)F)cc2)n(O)c(=O)c1
InChIKey: LNDUZSXCDNZHTQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 283.25, ALogP 3, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Cc1cc(C)cc(Cc2cc(C)cc(=O)n2O)c1
InChIKey: TXHFOHUGSLMFCQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 243.31, ALogP 2.6, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): Cc1cc(Cc2ccsc2)n(O)c(=O)c1
InChIKey: KLMNUUYNQNSTQB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 221.28, ALogP 2.05, HBA 4, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Cc1cc(Cc2cccc(-c3ccccc3)c2)n(O)c(=O)c1
InChIKey: HOCWKUXRWRMDKP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.35, ALogP 3.65, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(Oc3ccccc3)cc2)n(O)c(=O)c1
InChIKey: ORZAAEAUEKLBGI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.35, ALogP 3.78, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2cccc3ccccc23)n(O)c(=O)c1
InChIKey: IYUYEXPSFNLKSG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.31, ALogP 3.14, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): COc1ccc2c(Cc3cc(C)cc(=O)n3O)cccc2c1
InChIKey: WCUBXUMQIMZBFB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 295.34, ALogP 3.15, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): Cc1cc(Cc2cccc3cc(O)ccc23)n(O)c(=O)c1
InChIKey: TZRYCJMJXKSOPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 281.31, ALogP 2.84, HBA 4, HBD 2, PSA 62.46, QED 0.71
Compound (SMILES): Cc1cc(Cc2cc3ccccc3s2)n(O)c(=O)c1
InChIKey: TYGAJGWIXNLPEB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.34, ALogP 3.2, HBA 4, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)cc1
InChIKey: LKSUGUXILJWMHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(-c3ccc(O)cc3)cc2)n(O)c(=O)c1
InChIKey: GCHAFEZMYHIDIH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)c1
InChIKey: HDSJLXOOGNLQBT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(-c3cccc(O)c3)cc2)n(O)c(=O)c1
InChIKey: RLIALRBXYHFPCV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): Cc1cc(Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)n(O)c(=O)c1
InChIKey: RUVIUZHCYXDQTQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.45, ALogP 5.32, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): O=c1ccc(Cc2ccccc2)c[nH]1
InChIKey: WECQSSBRKCRJLF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.23, ALogP 1.97, HBA 1, HBD 1, PSA 32.86, QED 0.76
Compound (SMILES): Cc1cc(Cc2ccccc2)n(N)c(=O)c1
InChIKey: IDYQFDSYKYBTRN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 214.27, ALogP 1.46, HBA 3, HBD 1, PSA 48.02, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)oc(=O)c1
InChIKey: WFYCCNGMMNQOLT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.24, ALogP 2.54, HBA 2, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccccc2)oc(=S)c1
InChIKey: CZDMPAZPNOXDFR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.31, ALogP 3.91, HBA 2, HBD 0, PSA 13.14, QED 0.71
Compound (SMILES): NC(=O)c1cncc(Nc2ccc3ccccc3c2)c1
InChIKey: VSLHLMYYITZVDG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3ccccc3c2)c1
InChIKey: QMCVYXOQOQCULB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2ccc3ccccc3c2)c1
InChIKey: PNZKIFUFRJYJPC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cncc(Nc2cccc3ccccc23)c1
InChIKey: CCBBNNPSDVJJJI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3ccccc23)c1
InChIKey: MNIXNBSIJVWURX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2cccc3ccccc23)c1
InChIKey: SANGKCYTAMNMIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1[N+](=O)[O-]
InChIKey: LDYQOABQTMSMFB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 442.43, ALogP 4.59, HBA 6, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3c(NC(=O)c4ccccc4)cccc3c2)c1
InChIKey: UKHSBPOBQABGTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1
InChIKey: SETQPKYYWQWFIA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.43, ALogP 4.69, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3c(NC(=O)c4cccc([N+](=O)[O-])c4)cccc3c2)c1
InChIKey: XDLNITCMISPVNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 428.4, ALogP 4.29, HBA 6, HBD 2, PSA 137.45, QED 0.35
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of purified PI3Kalpha (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(Oc4cncc(C(N)=O)c4)cccc23)cc1[N+](=O)[O-]
InChIKey: BOMNRFCCNNNOIO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.43, ALogP 4.59, HBA 6, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(Oc4cncc(C(N)=O)c4)cccc23)cc1
InChIKey: BEDBCQRWJHJEPB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 397.43, ALogP 4.69, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4cccc([N+](=O)[O-])c4)cccc23)c1
InChIKey: ANEYNSNFJPBMPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.4, ALogP 4.29, HBA 6, HBD 2, PSA 137.45, QED 0.35
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccncc4)cccc23)c1
InChIKey: RFFBKWSYKGYIRL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 384.4, ALogP 3.77, HBA 5, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4cccnc4)cccc23)c1
InChIKey: OKIXDBGDBZMQJU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 384.4, ALogP 3.77, HBA 5, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(C)c3cc(OC)c(OC)cc3c[n+]1CC2
InChIKey: FKEQUIIMWJWJEW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluorometry
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.44, ALogP 3.69, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3c(C)c1-2
InChIKey: XWCVASCMRTXXRY-UHFFFAOYSA-O
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluorometry
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 352.41, ALogP 3.39, HBA 4, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CCC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: XEABBCMSPCHDTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 295.34, ALogP 1.73, HBA 2, HBD 3, PSA 101.7, QED 0.58
Compound (SMILES): CCCCC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: PHGKVAMEVAQJAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.4, ALogP 2.51, HBA 2, HBD 3, PSA 101.7, QED 0.59
Compound (SMILES): COC1(C)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: PNEDFLKBXQQWII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 295.34, ALogP 1.99, HBA 2, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): CCC1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: UNQWXBWBXMAIIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 309.37, ALogP 2.38, HBA 2, HBD 2, PSA 90.7, QED 0.67
Compound (SMILES): COCC1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: DWVUYDWFNYEMJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.37, ALogP 1.62, HBA 3, HBD 2, PSA 99.93, QED 0.66
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CC1)c1ccccc1-2
InChIKey: UKHMQGVNMNPFNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 277.33, ALogP 2.16, HBA 1, HBD 2, PSA 81.47, QED 0.62
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
InChIKey: RFNDSJMDWJTKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 305.38, ALogP 2.94, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCOCC1)c1ccccc1-2
InChIKey: NATACNZSBHMGRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 321.38, ALogP 2.18, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]mesulergine from human 5-HT2B receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Fc1cccc2c1cnn2N=C1NCCN1
InChIKey: YPPCANZBILKEPA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 14776 nM (pChEMBL 4.829999923706055)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1ccc2c(cnn2N=C2NCCN2)c1
InChIKey: JRIISZOQUUEDCN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]2BF1 from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by liquid scintillation counting
Measurement: IC50 = 91.65 nM (pChEMBL 7.039999961853027)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73