lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to ERK3 (unknown origin)
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Selectivity interaction (ITC) EUB0000214b L3MBTL3
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin)
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Selectivity interaction (AlphaScreen assay) EUB0000214b L3MBTL4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to ERK1 (unknown origin)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Panel (radioligand binding assay)) EUB0000214b CHRM1
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to DRAK1 (unknown origin)
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Panel (radioligand binding assay)) EUB0000214b CHRM2
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase DCLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C098
Assay: Binding affinity to DCAMKL3 (unknown origin)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Panel (radioligand binding assay)) EUB0000214b CHRM3
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding affinity to DAPK3 (unknown origin)
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Panel (radioligand binding assay)) EUB0000214b CHRM4
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding affinity to DAPK2 (unknown origin)
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Selectivity interaction (NIMH Psychoactive Drug Screening Program Selectivity Panel (radioligand binding assay)) EUB0000214b CHRM5
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin)
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Selectivity interaction (AlphaScreen assay) EUB0000214b MBTD1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding affinity to CIT (unknown origin)
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Selectivity interaction (AlphaScreen assay) EUB0000214b SFMBT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7 (unknown origin)
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to CDC2L2 (unknown origin)
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 receptor assessed as reduction in acetylcholine-induced response by Schild analysis
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Cyclin-dependent kinase 11B (SINGLE PROTEIN), Homo sapiens
UniProt: P21127
Assay: Binding affinity to CDC2L1 (unknown origin)
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor assessed as reduction in acetylcholine-induced response by Schild analysis
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1G (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NX5
Assay: Binding affinity to CAMK1G (unknown origin)
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of GFP-3MBT tagged L3MBTL3 (unknown origin) expressed in HEK293 cells assessed as disruption of foci formation by immunofluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Binding affinity to CAMK1D (unknown origin)
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBT domain containing MBTD1 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Binding affinity to CAMK1 (unknown origin)
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Inhibition of MBT domain containing SFMBT (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Atypical kinase COQ8B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D53
Assay: Binding affinity to ADCK4 (unknown origin)
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of MBT domain containing L3MBTL4 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Binding affinity to ADCK3 (unknown origin)
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of MBT domain containing L3MBTL1 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of tudor domain containing 53BP1 (unknown origin) using H4K20me2 peptide by Alpha-Screen methylated histone peptide competition assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to 53BP1 (unknown origin) by ITC assay
Measurement: Kd > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: PHD finger protein 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVI0
Assay: Binding affinity to PHF20 (unknown origin) by ITC assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: PHD finger protein 20-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A8MW92
Assay: Binding affinity to tudor domain containing PHF20L1 (unknown origin) by ITC assay
Measurement: Kd > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Mortality factor 4-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU8
Assay: Binding affinity to MRG15 (unknown origin) by ITC assay
Measurement: Kd = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOR (unknown origin) by radioligand binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of M3 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of M4 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of M5 receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5/p25 (unknown origin) expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5/p25 (unknown origin) expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells using [gamma-33P]ATP after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): Cn1cnc2cc(C(=O)Nc3cccnc3)ccc21
InChIKey: CHFFLKYCAXFKHY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.28, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCCCC1
InChIKey: BMYLIJQLLDATHM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.42, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: UROBXDPDOFZURE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.52, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): Cc1nc2cc(C(=O)Nc3cccnc3)ccc2n1C
InChIKey: YULYEBUQWCUBDA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.3, ALogP 2.53, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)Nc3cccnc3)ccc21
InChIKey: ZMTGLPRTNGYFNR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.38, ALogP 3.89, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1c(CC2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(=O)Nc3cccnc3)ccc21
InChIKey: NMLJVAVHOLHULX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 4.41, HBA 6, HBD 1, PSA 89.35, QED 0.64
Compound (SMILES): Cn1c(CC2CCN(C(=O)c3ccccc3)CC2)nc2cc(C(=O)Nc3cccnc3)ccc21
InChIKey: OZWGIRJTLLIEEB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.55, ALogP 4.32, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: PAXOLDOYYTUXJE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.36, ALogP 3.68, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: MDGVNLAADAMDIL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 291.33, ALogP 1.71, HBA 4, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): NCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: IHHFCWHTRUIZOK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.27, ALogP 1.79, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: MKZVHWVOHUQMME-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.38, ALogP 3.36, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)OCc1ccccc1
InChIKey: GSBYGFZKRYZIFR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.4, ALogP 3.76, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CS(=O)(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: OSFALZAZYHDDGA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.36, ALogP 1.38, HBA 4, HBD 2, PSA 88.16, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2cccnc2)cc1)c1ccccc1
InChIKey: JTICFOQSOJNMEA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)c1ccccc1
InChIKey: SURNEWKOJOJXBC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.26, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: CDMBANUQSFDTFB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 3.13, HBA 4, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: PFUBTMVHCHKARS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.43, ALogP 2.81, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: ACSRAABQHYHZIV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: RPAMKMCVFKMCMN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 3.57, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: USTQUTVMYXYRJZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 367.43, ALogP 3.44, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: BAXPWKWRULIRSJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.46, ALogP 3.12, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: YWYWIFFWCVCCKH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: GWMSIJKBWATETA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.82, ALogP 3.92, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PVIXVHWEHAUUOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 387.85, ALogP 3.79, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CSKIVKAABHWYKF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: PRACHDYMVJMXLT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.46, ALogP 4.88, HBA 3, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: GORLQDVSAOBOBQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.48, ALogP 4.56, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: ARFBVLPUSSXIFT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 409.51, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2[nH]cnc2c1
InChIKey: DZXUDYUEMNNYIU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.25, ALogP 2.21, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2ncoc2c1
InChIKey: WGMBMEQNBCOXKO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2ocnc2c1
InChIKey: ZMHMHCDHXFTWCZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2ncsc2c1
InChIKey: LGNXFJNOWOXUDA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2scnc2c1
InChIKey: GBSYQGDIIHHJPY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2occc2c1
InChIKey: HTDPRUWVPXJUSZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2sccc2c1
InChIKey: DIMNJPCCXCLBDI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1cnc2ccc(C(=O)Nc3cccnc3)cc21
InChIKey: PLBVHJGGHIEOTQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.28, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2ncn(Cc3ccccc3)c2c1
InChIKey: LAMWJERLZZWMNR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): O=C(Nc1cccnc1)c1ccn[nH]1
InChIKey: DHNACMOLCIBKPN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to N-terminal His6-tagged/biotinylated C-terminal Avi-tagged human NAMPT (2 to 491) by SPR analysis
Measurement: Kd = 176000 nM (pChEMBL 3.75)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: LRTHSPZKWWSRPY-SZXQPVLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 671.7, ALogP 6.39, HBA 9, HBD 2, PSA 122.33, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)cc5F)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: BWGQAKOWFVFEGA-LKUDQCMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 15.96 nM (pChEMBL 7.800000190734863)
Descriptors: MW 689.69, ALogP 6.53, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: LDOCJJLHVVBHGQ-LKUDQCMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 706.15, ALogP 7.05, HBA 9, HBD 2, PSA 122.33, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5C(F)(F)F)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: AXZVQMNKHFMOIM-NJNXFGOHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 18.25 nM (pChEMBL 7.739999771118164)
Descriptors: MW 721.71, ALogP 7.27, HBA 9, HBD 2, PSA 122.33, QED 0.07
Compound (SMILES): COc1cc(N2C(=O)NC(=O)/C(=C\Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)C2=O)c(OC)cc1Cl
InChIKey: PYSDBKNKMBLVPA-NJNXFGOHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 19.15 nM (pChEMBL 7.71999979019165)
Descriptors: MW 748.21, ALogP 6.93, HBA 11, HBD 2, PSA 140.79, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UGGPJUBIVKKROO-NJNXFGOHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 625.66, ALogP 5.62, HBA 9, HBD 2, PSA 122.33, QED 0.12