lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1
InChIKey: IRSRYUNBQRONSZ-CAOOACKPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 296.36, ALogP 2.21, HBA 7, HBD 1, PSA 68.85, QED 0.59
Compound (SMILES): Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1Cl
InChIKey: VZKOQBPCDCBJBH-NGYBGAFCSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.22, ALogP 3.21, HBA 7, HBD 1, PSA 68.85, QED 0.58
Compound (SMILES): CCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: AEFSDUJIAWDLCW-FLWNBWAVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.63, ALogP 7.31, HBA 3, HBD 2, PSA 41.49, QED 0.21
Compound (SMILES): CCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YLFBJNMJSUEVJK-KXYMVQBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.79, ALogP 9.65, HBA 3, HBD 2, PSA 41.49, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: MODXJNPDOPJCLM-DYFOJMMBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 611.96, ALogP 11.99, HBA 3, HBD 2, PSA 41.49, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: LRKGITSWWQRFTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.91, ALogP 4.01, HBA 9, HBD 2, PSA 115.33, QED 0.43
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c2cc1OC
InChIKey: VWQXQDDNEBTKBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 422.89, ALogP 3.29, HBA 7, HBD 1, PSA 93.65, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: CNFFTMQETFKKJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 406.85, ALogP 3.01, HBA 7, HBD 1, PSA 93.65, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIKey: XCLKELFJEWWGJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 3.28, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: HPMSJOFQAVARBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.85, ALogP 3.45, HBA 7, HBD 1, PSA 90.41, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: GPZMKVAISVYZBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.81, ALogP 3.16, HBA 7, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)c2cc1OC
InChIKey: WDJAHURGRNMJIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.84, ALogP 2.69, HBA 7, HBD 2, PSA 116.43, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: HOPOBKDALJITRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.8, ALogP 2.4, HBA 7, HBD 2, PSA 116.43, QED 0.67
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(N(C)C)cc3)c2cc1OC
InChIKey: GXBRQSCEZSXJAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.83, ALogP 4.11, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): CN(C)c1ccc(Nc2nc(Cl)nc3cc4c(cc23)OCO4)cc1
InChIKey: VIRNXBLBYJOYLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 3.82, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)cc1
InChIKey: ICNWLCWFTRGJDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.87, ALogP 2.95, HBA 7, HBD 2, PSA 102.44, QED 0.6
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: GADDOFDYJUJMFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.56
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)c2cc1OC
InChIKey: MCQXWAMDONSPKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 3.29, HBA 7, HBD 2, PSA 110.64, QED 0.5
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(C(=O)O)cc3)c2cc1OC
InChIKey: NACIGFLMPZHXQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.77, ALogP 3.74, HBA 6, HBD 2, PSA 93.57, QED 0.67
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(C(N)=O)cc3)c2cc1OC
InChIKey: RLPIYJHRUPAEHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.79, ALogP 3.14, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIKey: VNYZZTPLJQZDID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): N#CC(=C\c1cccs1)/C=C1\SC(=S)NC1=O
InChIKey: CEWXQDZUXMFABW-HZLSWQDRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.38, ALogP 2.69, HBA 5, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): N#CC(=C\c1ccccc1)/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: ZBVAHOHTTWJWCD-HRBPJWPPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.46, ALogP 4.24, HBA 5, HBD 1, PSA 81.4, QED 0.48
Compound (SMILES): N#CC(=C\c1ccco1)/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: PTWCUNMANVQLCL-AKVKBJFPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.35, ALogP 2.02, HBA 6, HBD 1, PSA 94.54, QED 0.51
Compound (SMILES): Cc1ccc(/C=C(C#N)/C=C2\SC(=S)NC2=O)cc1
InChIKey: CWHZQLLHCJTBOG-IODUZNRKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.38, ALogP 2.93, HBA 4, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): N#CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: YXZJUAVIQRDPBU-IODUZNRKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney NADPH-dependent aldose reductase assessed as DL-glyceraldehyde conversion to glycerol preincubated for 20 mins followed by NADPH addition measured after 5 mins by UV-Visible spectrophotometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.39, ALogP 2.42, HBA 5, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIKey: IQKYDAXAJYSYBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase assessed as incorporation of biotin-labeled dUTP
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.64, ALogP 5.36, HBA 8, HBD 1, PSA 125.57, QED 0.3
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1
InChIKey: PIMKIYSZKZIKMQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.46, ALogP 2.95, HBA 5, HBD 2, PSA 107.24, QED 0.39
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)Nc1ccncc1
InChIKey: DVFKGLYSNYZMOO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.5, ALogP 1.67, HBA 6, HBD 2, PSA 119.71, QED 0.42
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1cccnc1
InChIKey: XWEXWBSLAKTKLB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.46, ALogP 2.95, HBA 5, HBD 2, PSA 107.24, QED 0.39
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)Nc1cccnc1
InChIKey: AMPXJXPBFXCFAN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 426.5, ALogP 1.67, HBA 6, HBD 2, PSA 119.71, QED 0.42
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1
InChIKey: YMKUVVFFJCMWQL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.48, ALogP 3.09, HBA 5, HBD 2, PSA 107.24, QED 0.37
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)Nc1ccncc1
InChIKey: YTXXEUKWJULJAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 397.5, ALogP 3.23, HBA 5, HBD 2, PSA 107.24, QED 0.46
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccnc2)cc1)Nc1ccncc1
InChIKey: NNELADUJXNDUKA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.44, ALogP 2.35, HBA 6, HBD 2, PSA 120.13, QED 0.39
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1
InChIKey: ASKVVJPLGDLWDQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.55, ALogP 2.18, HBA 8, HBD 2, PSA 132.6, QED 0.31
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)Nc1ccncc1
InChIKey: LBCFMUZZSLJNDC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.44, ALogP 3.23, HBA 5, HBD 2, PSA 107.24, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(Cl)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MVMAOSYUKDXULB-VEIYUHFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.88, ALogP 2.11, HBA 7, HBD 3, PSA 135.24, QED 0.46
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GCGTUMPVTTUHQY-CMMVIOQCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 399.89, ALogP 2.17, HBA 7, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: AYVPMYQIGVCAPM-CNJXIIMISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.55, ALogP 2.35, HBA 6, HBD 3, PSA 129.25, QED 0.36
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: FNVNHSTYZFQRSG-XSSNOMJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 476.99, ALogP 3, HBA 6, HBD 3, PSA 129.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCCCC2)cc1
InChIKey: UQXTUGUIKLVGPY-VWOJBVBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.57, ALogP 2.36, HBA 7, HBD 3, PSA 138.48, QED 0.32
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: PZYNNJSGFFHPAE-FWAXISTPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.57, ALogP 2.41, HBA 7, HBD 3, PSA 129.25, QED 0.35
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: PBKHFRDQWJJXTL-HVVAQQKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 499.57, ALogP 2.34, HBA 8, HBD 3, PSA 160.15, QED 0.26
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: MJPYXHMIBJCLSF-XSUALKIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 534.02, ALogP 2.99, HBA 8, HBD 3, PSA 160.15, QED 0.24
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: CEONCAIWMFEOOJ-VVZDOHCZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 529.6, ALogP 2.35, HBA 9, HBD 3, PSA 169.38, QED 0.23
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: UMKXGWQQDXVZPO-WRXXGNJUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.6, ALogP 2.4, HBA 9, HBD 3, PSA 160.15, QED 0.25
Compound (SMILES): Cc1nn2c(C)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XWNIMELGZQJLEF-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.42, ALogP 0.38, HBA 9, HBD 2, PSA 127.63, QED 0.66
Compound (SMILES): Cc1nn2c(-c3ccccc3)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AOAVAXUIUIEVSD-LTGZKZEYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 413.49, ALogP 1.74, HBA 9, HBD 2, PSA 127.63, QED 0.49
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=C(C#N)C#N)S1
InChIKey: UYDGNPRQYACAKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.38, ALogP 1.05, HBA 8, HBD 1, PSA 140.41, QED 0.81
Compound (SMILES): CCOC(=O)/C(C#N)=C1\SC(C(C)=O)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: PCLCSZFYIFWOIW-OWBHPGMISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 394.43, ALogP 1.09, HBA 9, HBD 1, PSA 142.92, QED 0.44
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)/C(=C(\C#N)C(=O)c2ccccc2)S1
InChIKey: JGFXATCMLNIQDT-MNDPQUGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 426.48, ALogP 2.41, HBA 8, HBD 1, PSA 133.69, QED 0.44
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: YBVSGELGSXBLQE-MNDPQUGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 520.57, ALogP 0.81, HBA 10, HBD 3, PSA 205.88, QED 0.36
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OCDRLANHZMQOFJ-JUYTWUFESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.86, ALogP 2.1, HBA 6, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DETNTOHQYCCJPR-ZDOLVNRDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.3, ALogP 2.76, HBA 6, HBD 3, PSA 126.01, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C/C=C\C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GRXMDPIKHIFDPV-APLWEPAHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-somatostatin from human SSTR5 expressed in CHO-K1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1598.83
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCN)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UHTWCKDYARKJBV-APIYUPOTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at wild type TGR5 (unknown origin)
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.64, ALogP 4.6, HBA 3, HBD 3, PSA 66.48, QED 0.66
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Nc1ccncc1
InChIKey: UWQVVCUFZYQWCW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.45, ALogP 3.97, HBA 5, HBD 2, PSA 107.24, QED 0.34
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIKey: OSHZYJJYBZWSLR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.45, ALogP 3.85, HBA 6, HBD 2, PSA 116.47, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc(CN/C(=N\C#N)Nc3ccncc3)cc2)c1
InChIKey: VUXIWQNSGBDGKP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.48, ALogP 2.96, HBA 6, HBD 2, PSA 116.47, QED 0.36
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc3cccnc23)cc1)Nc1ccncc1
InChIKey: FFUYSUUDPLJAKW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.5, ALogP 3.5, HBA 6, HBD 2, PSA 120.13, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(I)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SPBYVRXRBROCFD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 739.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 695.61, ALogP 6.77, HBA 7, HBD 2, PSA 86.28, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VOBIRZKGKBEAMM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 7083 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.64, ALogP 3.95, HBA 8, HBD 3, PSA 106.51, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: IJJBQXDUBAQHKQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 525.63, ALogP 4.93, HBA 7, HBD 2, PSA 86.28, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc(Cl)cc1
InChIKey: AKHNCEKZUJRZFU-DJKKODMXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.83, ALogP 3.03, HBA 7, HBD 1, PSA 93.27, QED 0.41
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SKTGPKPCUUTGSD-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.38, ALogP 2.28, HBA 9, HBD 1, PSA 136.41, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IBWTTWNFHPTQDD-ZJZGAYNASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 671.73, ALogP -0.71, HBA 8, HBD 9, PSA 271.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUKJUKYQEWTMFW-OZDPOCAXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 666.82, ALogP 1.63, HBA 7, HBD 8, PSA 228.49, QED 0.06
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: QXIYJQMIDGNPKT-ZJZGAYNASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 701.76, ALogP -0.71, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CCOc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: SIEOGEMEHCELET-QORCZRPOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.78, ALogP -0.32, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZDULXWXGFCNKBJ-WWMNZPEASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 736.92, ALogP 0.73, HBA 9, HBD 9, PSA 243.76, QED 0.05
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: QXALPUGZHYYRGY-LJWNLINESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.82, ALogP 0.22, HBA 8, HBD 9, PSA 267.92, QED 0.05
Compound (SMILES): CCCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: GDGGFEHTFKEKMA-DZUOILHNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 742.85, ALogP 0.61, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CC(C)COc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: MMERCLUYJMZCPU-KRCBVYEFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 756.88, ALogP 0.85, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1OCC
InChIKey: IDJPBELBJSGREW-LJWNLINESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 772.88, ALogP 0.62, HBA 9, HBD 9, PSA 277.15, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(CC)CC)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VZVWPRUVQREUEM-LRLYEUBCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 726.92, ALogP 2.36, HBA 8, HBD 8, PSA 231.98, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2ccnc2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OCLHUFRBIBOYGP-NFWZRYHXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cccn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZXKDFDMIVZBZTD-NFWZRYHXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCSTXDNSMWRLLS-HNXJGGLFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 753.95, ALogP 1.26, HBA 9, HBD 8, PSA 235.22, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cc(C)cn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NBPIGEAJGSJQPS-LRLYEUBCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.89, ALogP 2.07, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IOLWNRCVWLVPTK-PKQHSRECSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 740.95, ALogP 3.11, HBA 9, HBD 8, PSA 228.49, QED 0.05
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17