lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: FESDXUDFRLHTQL-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.37, ALogP 1.7, HBA 6, HBD 3, PSA 105.54, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12
InChIKey: SGNLLYQGYDYCKR-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.37, ALogP 1.7, HBA 6, HBD 3, PSA 105.54, QED 0.68
Compound (SMILES): Cn1nc(CCc2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: UDMAAZUEPXUDAI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.32, ALogP 0.16, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: NVTNTIIZDNKVCL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.32, ALogP 1.19, HBA 7, HBD 0, PSA 82.67, QED 0.53
Compound (SMILES): Cn1nc(-c2cscn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: AUBNCZPYXFTDCU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.28, ALogP -0.5, HBA 9, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): Cc1csc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)c1
InChIKey: NULHHMSOUCCWJA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 289.32, ALogP 0.41, HBA 8, HBD 0, PSA 82.67, QED 0.65
Compound (SMILES): Cn1nc(-c2cc(Br)cs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: ZKCYIJNFXZDWHC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.19, ALogP 0.86, HBA 8, HBD 0, PSA 82.67, QED 0.65
Compound (SMILES): Cn1nc(-c2cc(-c3ccccc3)cs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: RIUQACOVFLPLDH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.39, ALogP 1.77, HBA 8, HBD 0, PSA 82.67, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(OC(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: XXGVNOZZUWANRD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.26, ALogP 0.94, HBA 8, HBD 0, PSA 91.9, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)c1
InChIKey: YIWOTTIDALRLFE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.29, ALogP 0.35, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cnccc2[nH]1
InChIKey: DVPNRFVZJMAEBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.44, ALogP 3.46, HBA 4, HBD 2, PSA 91.92, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: RTYVJLHPJQMKQG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.43, ALogP 3.6, HBA 4, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: DPYKXHOJAOLOOC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.43, ALogP 3.6, HBA 4, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccnc2)cc1)c1cc2cnccc2[nH]1
InChIKey: JPVFMZPYWKTHTC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.44, ALogP 2.72, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2cnccc2[nH]1
InChIKey: MBCHPYIALYCBPS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.55, ALogP 2.56, HBA 7, HBD 2, PSA 117.28, QED 0.44
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2o1
InChIKey: MOCWYRGNZNTWAP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.42, ALogP 3.87, HBA 5, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2o1
InChIKey: WOOSRLWKGHQGTR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.43, ALogP 4.61, HBA 5, HBD 1, PSA 89.27, QED 0.47
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2o1
InChIKey: MJOUBHBGUGWONT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.53, ALogP 2.82, HBA 8, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1
InChIKey: SPEDSRLUCDXEQJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.48, ALogP 4.34, HBA 5, HBD 1, PSA 76.13, QED 0.5
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2s1
InChIKey: KUAXHKHHCNKNKY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.5, ALogP 5.08, HBA 5, HBD 1, PSA 76.13, QED 0.44
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2s1
InChIKey: APTDPAFYVXBXED-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.6, ALogP 3.29, HBA 8, HBD 1, PSA 101.49, QED 0.44
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc2nccn2c1
InChIKey: SIOIYEHCPYNIAK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.45, ALogP 4.12, HBA 5, HBD 1, PSA 80.54, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1ccc2nccn2c1
InChIKey: SZHOWKBTMPZTTM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.55, ALogP 2.33, HBA 8, HBD 1, PSA 105.9, QED 0.45
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2nccn2c1
InChIKey: ZLYVBGRPCCMOAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.42, ALogP 2.77, HBA 6, HBD 1, PSA 93.43, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
InChIKey: MGVWDTNGPFPINJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.44, ALogP 3.51, HBA 6, HBD 1, PSA 93.43, QED 0.49
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2nccn2c1
InChIKey: DXFBPTYMBKBYAP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.53, ALogP 1.72, HBA 9, HBD 1, PSA 118.79, QED 0.45
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccn2cncc2c1
InChIKey: VILSQTOLHRTNGD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction 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 mixture was incubated for 15 min at rt, 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 min at rt, 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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 83.78, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccn2ccnc2c1
InChIKey: WVMQTAZREGASNX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 83.78, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2nccn2c1
InChIKey: IHMQDBRNUXKITP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.48, ALogP 1.83, HBA 6, HBD 1, PSA 96.67, QED 0.71
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2nccn2c1
InChIKey: CEIPSEPTGJZGSX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cn2ccnc2cn1
InChIKey: KGPYDYAXVWXCHJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2nncn2c1
InChIKey: PAQFKPYHUCJENG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 392.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2cnccc2c1
InChIKey: LZKSEURVFRRIOD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ccncc2c1
InChIKey: IFJCXAWCHSIXSP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.48, ALogP 4, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ncncc2c1
InChIKey: UIOGPUYWXWPOFP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.46, ALogP 3.39, HBA 5, HBD 1, PSA 89.02, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(-c2cccnc2)[nH]n1
InChIKey: WCFGRHVNWGEBQF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.48, ALogP 3.23, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(-c2cccnc2)no1
InChIKey: GQLVOFGZHJIFNS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.46, ALogP 3.5, HBA 6, HBD 1, PSA 102.16, QED 0.51
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: JIQIJPIOPQFAND-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.48, ALogP 3.63, HBA 4, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4cnccc4[nH]3)cc2)c1
InChIKey: GGXYETSGDNISQX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.48, ALogP 3.63, HBA 4, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1cc2cnccc2[nH]1
InChIKey: RYSFMSXUGZKPFT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.45, ALogP 4.34, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: ZLBUBPJKDMSFHM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.45, ALogP 4.34, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cc2cnccc2[nH]1
InChIKey: MIJPIGVAPZFSNO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.45, ALogP 4.34, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: HTJBGCMBLHWQBW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.44, ALogP 3.46, HBA 4, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1nc2cnccc2[nH]1
InChIKey: FFXPRDZEZDYFRV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.44, ALogP 2.72, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cn1c(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc2cnccc21
InChIKey: JIMJZEFDEAEVQD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.34, HBA 5, HBD 1, PSA 81.06, QED 0.55
Compound (SMILES): Cn1c(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc2ccncc21
InChIKey: ASNWVMQWFPQWOT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.48, ALogP 3.34, HBA 5, HBD 1, PSA 81.06, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1c[nH]c2ccncc12
InChIKey: VEIYADBFPGJGGX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.45, ALogP 3.33, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2o1
InChIKey: JIFVMADPDCUYQT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.47, ALogP 2.93, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2ccncc2o1
InChIKey: DECKULRTSATQFL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.47, ALogP 2.93, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2ccncc2s1
InChIKey: HZIMLCHSJPKKKY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.54, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccncc2s1
InChIKey: DRETWIZRXSLHTL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.5, ALogP 4.06, HBA 5, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2s1
InChIKey: XKGJVUPFAAJGFT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.54, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cccnc2s1
InChIKey: ZAHSLUXLWYTCJB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.54, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ncccc2s1
InChIKey: HLBSBCNHYMLASJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.5, ALogP 4.06, HBA 5, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1nc2ccncc2s1
InChIKey: WCFDLJZPPCGVGR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.49, ALogP 3.45, HBA 6, HBD 1, PSA 89.02, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIKey: PSFMSIBWXNQQGW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.54, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2nc[nH]c2c1
InChIKey: JHTGHNMWWFJKNO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.49, ALogP 2.67, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2nccn2c1
InChIKey: LDLLYRCFBHWBHB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 83.78, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2nccn2c1
InChIKey: KBFXHILUYQCFMA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.45, ALogP 3.1, HBA 5, HBD 1, PSA 80.54, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2cncn2c1
InChIKey: PKZVLVGFAPWPJA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.45, ALogP 3.1, HBA 5, HBD 1, PSA 80.54, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2[nH]1
InChIKey: ZEYPBKIQZRZWQQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 2.99, HBA 4, HBD 2, PSA 95.16, QED 0.72
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2[nH]1
InChIKey: AOQJDTPGTHTUAQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.49, ALogP 2.67, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): CC(NC(=O)c1cc2cnccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: CPGSLJMYTTYJTQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 3.23, HBA 4, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1
InChIKey: BGTGZCJTLOJIKK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.48, ALogP 3.37, HBA 4, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2ccncc2[nH]1
InChIKey: YQLQLHWTRSVIQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 2.67, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: APSAUQSMWXXDST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVRWXGKJXOBEQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVDJGCDUAXDWHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: HXMFOYHQXLDGBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: JSKZNFLNBMGDAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: RPIYHUIWRDPDMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: JCEKIEMNLATOCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3581 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1
InChIKey: VEDXLNFHAQEVMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 4.57, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: MOMSGXYFDHLLKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1
InChIKey: JDZSWHXANGNAGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: CFXIOEDBHCGEDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 5046 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: XHTUSXVMRHUIGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: LUGXRTWVGQQQDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: MCOVGPFVWGBXTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 5.72, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): Oc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: CUWBTTOKHGCTNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 305.76, ALogP 5.41, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)o1
InChIKey: IFTJEQDLNUTVJK-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)o1
InChIKey: JDYKOSMIPJOGOL-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIKey: DSFLBGZXRVTGEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.28, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1cc(-c2ccnc(CO)c2)c(-c2ccc(F)cc2)n1
InChIKey: HRZWHDGMDXCUTR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1 delta transfected in african green monkey cos7 cells after overnight incubation by whole cell assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.31, ALogP 2.78, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
InChIKey: UEPOHWWKVBWCFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.35, ALogP 3.01, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIKey: RDUXJEGWTNOYDA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 > 79600 nM (pChEMBL 4.098999977111816)
Descriptors: MW 324.36, ALogP 2.77, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cn1cc(-c2ccnc(C3COCCN3)c2)c(-c2ccc(F)cc2)n1
InChIKey: ZVSNVLKUNCNJEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 338.39, ALogP 2.95, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4cccc(C)c4)cc3)cc2)c1
InChIKey: BXVVAUNEOQZTIL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.57, ALogP 7.18, HBA 2, HBD 4, PSA 82.26, QED 0.24
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: DXKXAQKVNATVEA-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.54, ALogP 6.31, HBA 4, HBD 4, PSA 129.84, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: CWVAJRBJXXPQFH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 496.57, ALogP 6.58, HBA 4, HBD 4, PSA 100.72, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: RXDYWGFQSMJAMB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.94, ALogP 6.69, HBA 6, HBD 2, PSA 98.26, QED 0.26
Compound (SMILES): c1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: ZFJFYIOSTLFWJR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.39, ALogP 3.07, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: ABPMRHGOCCQDFC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: XKJCYPAWMASKGX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85