lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)nc1
InChIKey: BOEMFNBZIJZNDQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.77, ALogP 1.89, HBA 5, HBD 1, PSA 76.88, QED 0.88
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccccc2)nc1
InChIKey: BFFGKPWVEMOHKA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.47, ALogP 2.84, HBA 6, HBD 2, PSA 88.91, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccc3[nH]ccc3c2)nc1
InChIKey: FPNUWKJFVUJULR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.5, ALogP 3.33, HBA 6, HBD 3, PSA 104.7, QED 0.45
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N(C)Cc2ccc(CN(C)C)cc2)nc1
InChIKey: JHCHRYZKNSMXII-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.59, ALogP 2.93, HBA 7, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCOCC2)nc1
InChIKey: NJVJYTHCAZXYQQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 394.5, ALogP 0.98, HBA 8, HBD 2, PSA 101.38, QED 0.72
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1
InChIKey: RLKMGPCSKXTKNK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.54, ALogP 0.89, HBA 8, HBD 2, PSA 95.39, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCNCC2)nc1
InChIKey: QPTPQJCHFTYWMD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.52, ALogP 0.55, HBA 8, HBD 3, PSA 104.18, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCCCC2)nc1
InChIKey: KSTANGOMVMSRPG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 392.53, ALogP 2.13, HBA 7, HBD 2, PSA 92.15, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(C)C)CC2)nc1
InChIKey: GPACLUXKWVKLOA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.6, ALogP 1.67, HBA 8, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN(C)C)nc1
InChIKey: KZMZIUKHHNRIMU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.49, ALogP 1.6, HBA 7, HBD 2, PSA 92.15, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1
InChIKey: ZLYXHAOYNACFLW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 2.38, HBA 7, HBD 2, PSA 92.15, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(c3ccccc3)CC2)nc1
InChIKey: IIXRYDSDAGBOCO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.62, ALogP 2.47, HBA 8, HBD 2, PSA 95.39, QED 0.52
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCN2CCN(C)CC2)nc1
InChIKey: VCBSTZQLEZNXPL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.57, ALogP 1.28, HBA 8, HBD 2, PSA 95.39, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1
InChIKey: CDCHGPKFJGINHS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.49, ALogP 1.93, HBA 8, HBD 2, PSA 106.73, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N3CCNCC3)C2)nc1
InChIKey: DFZWNVAGAJNFJX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.56, ALogP 0.72, HBA 8, HBD 2, PSA 95.39, QED 0.74
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCCC(N3CCNCC3)C2)nc1
InChIKey: DYBVVKGMMMWRHW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.58, ALogP 1.11, HBA 8, HBD 2, PSA 95.39, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(Cc3ccccc3)CC2)nc1
InChIKey: KQEWNJJXOMIHRI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.64, ALogP 2.46, HBA 8, HBD 2, PSA 95.39, QED 0.48
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: RQEZFBXIHXGHMN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 2.2, HBA 9, HBD 2, PSA 121.69, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3cnccc23)cc1Cl
InChIKey: VRGIRQGXJQIDQS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 461.37, ALogP 5.36, HBA 5, HBD 1, PSA 76.88, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
InChIKey: KKANRNIZSNJXFG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 522.5, ALogP 4.56, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)cc1
InChIKey: HQRPEDZCGAMPSZ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(N3CCNCC3)nc2)cc1Cl
InChIKey: HOIAFTVGAXSASA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3c2CCNC3)cc1Cl
InChIKey: IGIGNPXVBYNOEC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.41, ALogP 4.46, HBA 5, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)cc1Cl
InChIKey: GMUQZULJZPZDRX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.5, ALogP 4.56, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(Cl)c(S(=O)(=O)Nc3c(C)nn(C)c3C)c(Cl)c2)c1
InChIKey: AGAPYTXFHCVDOQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.48, ALogP 5.65, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1O)CC2
InChIKey: ZKQRTKHIRJLHLJ-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-dopa by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.39, ALogP 4.38, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): COc1ccc2c(c1CCO)O[C@@H](c1ccc(O)cc1O)CC2
InChIKey: BJVDGVPUXJNXHR-QGZVFWFLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-dopa by spectrophotometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 316.35, ALogP 2.71, HBA 5, HBD 3, PSA 79.15, QED 0.81
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: ZPWZJMODKRVUIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: VVALZTKBFHGDMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.57, ALogP 5.73, HBA 7, HBD 1, PSA 88.69, QED 0.33
Compound (SMILES): CC(C)c1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QYXDGPQAPYGHEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.57, ALogP 5.9, HBA 7, HBD 1, PSA 88.69, QED 0.34
Compound (SMILES): Cc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)O)C1
InChIKey: NWILTLNGJXEDDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(Oc4ccccc4)cc3)n2)sc1CN1CC(C(=O)O)C1
InChIKey: LHFLMGBWHIUKJT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3F)cc2)n1
InChIKey: BVYKIAQQLOBDEL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.53, ALogP 5.48, HBA 7, HBD 1, PSA 88.69, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3Cl)cc2)n1
InChIKey: HCICTKHVWSTYRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 495.99, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3OC)cc2)n1
InChIKey: NBCIAUDXUFDZEU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.57, ALogP 5.34, HBA 8, HBD 1, PSA 97.92, QED 0.33
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C)cc2)n1
InChIKey: RLLFCAZAARCAAQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.57, ALogP 5.64, HBA 7, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): CCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: SOCMDBOJEIPMNC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 489.6, ALogP 5.9, HBA 7, HBD 1, PSA 88.69, QED 0.31
Compound (SMILES): CCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: SJBKTAUMHWPZGX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.62, ALogP 6.29, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): CCCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)no2)cc1
InChIKey: KJISVKAYDQNMHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.65, ALogP 6.68, HBA 7, HBD 1, PSA 88.69, QED 0.24
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1
InChIKey: YMRRPAIETNTXMA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.62, ALogP 6.46, HBA 7, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(F)c2)n1
InChIKey: PXZJHCYELGRHSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.53, ALogP 5.48, HBA 7, HBD 1, PSA 88.69, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(Cl)c2)n1
InChIKey: MCRNLRUJPHFXFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.99, ALogP 5.99, HBA 7, HBD 1, PSA 88.69, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(OC)c2)n1
InChIKey: GBKMUFBWUUBSCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.57, ALogP 5.34, HBA 8, HBD 1, PSA 97.92, QED 0.33
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)c(C)c2)n1
InChIKey: KACICHVSDCSYHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.57, ALogP 5.64, HBA 7, HBD 1, PSA 88.69, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: GRHDAFPDCKOVQF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.81, ALogP 4.92, HBA 3, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: AEEXIWXDMCZBGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.26, ALogP 5.03, HBA 3, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1ccccc1Cl
InChIKey: OUJNTZAPROXXHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.81, ALogP 4.92, HBA 3, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(F)c1
InChIKey: HDAZCZMFLGRFRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.35, ALogP 4.41, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(Cl)c1
InChIKey: JCJHYMTUOKATGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 363.81, ALogP 4.92, HBA 3, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(Br)c1
InChIKey: MWWLVSZLKTULPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.26, ALogP 5.03, HBA 3, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: DQTWQNOOTFOMSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.36, ALogP 4.27, HBA 3, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: GQSDFZXXEZBDPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.39, ALogP 4.58, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: WOLVVZYIMHOLRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.36, ALogP 4.18, HBA 5, HBD 3, PSA 125.84, QED 0.36
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: KOIZCQULZQIWHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.4, ALogP 4.06, HBA 5, HBD 3, PSA 109, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)cc1
InChIKey: TYMZTIRSSWUYPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.39, ALogP 4.28, HBA 4, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(-c2ccnc3[nH]cnc23)cc1
InChIKey: GCLFXARMPHAWHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.46, ALogP 5.94, HBA 3, HBD 3, PSA 82.7, QED 0.35
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: VKUPYUAAOPDZKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 401.43, ALogP 4.45, HBA 5, HBD 3, PSA 109, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: JWSOACJPVMVQGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.42, ALogP 3.63, HBA 4, HBD 4, PSA 111.8, QED 0.43
Compound (SMILES): CCNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: KODZKNALZQZEBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 400.44, ALogP 4.02, HBA 4, HBD 4, PSA 111.8, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: GFKDVMSTTKOYOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.47, ALogP 4.41, HBA 4, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: JDJSPHQNBFVVDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.44, ALogP 3.97, HBA 4, HBD 3, PSA 103.01, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1
InChIKey: ABZRQOXZIBNTTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.5, ALogP 4.75, HBA 4, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): CC(C)N(C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]cnc34)cc2)c1)C(C)C
InChIKey: SXQGGECXWPMBCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.55, ALogP 5.53, HBA 4, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: XUOFRIRHKXSQDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.49, ALogP 5.52, HBA 4, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)NC2CCCC2)c1
InChIKey: YBIKJBVQOXSYEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.51, ALogP 4.94, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)N2CCCCC2)c1
InChIKey: BCHDNCPTPUSOHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.51, ALogP 4.9, HBA 4, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccnc3[nH]cnc23)cc1)Nc1cccc(C(=O)N2CCOCC2)c1
InChIKey: UTAKVGKVXLTUNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.48, ALogP 3.74, HBA 5, HBD 3, PSA 112.24, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
InChIKey: AHEOXHOZNNFHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 414.47, ALogP 4.41, HBA 4, HBD 4, PSA 111.8, QED 0.39
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4c3ccn4C)cc2)c1
InChIKey: HENQQNHTKQZKIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.5, ALogP 4.42, HBA 5, HBD 3, PSA 100.94, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: QXOYUYUTBFDIFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.52, ALogP 4.97, HBA 4, HBD 4, PSA 111.8, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(Cl)c34)cc2)c1
InChIKey: WRCCQNZGVMRARX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.91, ALogP 5.06, HBA 4, HBD 4, PSA 111.8, QED 0.34
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]ccc34)cc2)c1
InChIKey: SHMUUFYLGYRWKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.48, ALogP 5.01, HBA 3, HBD 4, PSA 98.91, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21
InChIKey: IVWHDODYYCRXLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.51, ALogP 3.59, HBA 6, HBD 4, PSA 133.8, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: NJVQKXWXRNOABJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.43, ALogP 5.5, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): COc1ccc2c(c1C/C=C(\C)CO)O[C@H](c1ccc(O)cc1O)CC2
InChIKey: ZWYKFLRPPQSGJI-BBYTVTEQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-dopa by spectrophotometric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.42, ALogP 3.65, HBA 5, HBD 3, PSA 79.15, QED 0.71
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon expressed in Escherichia coli BL21 using PLSRTLpSVASLPGL as substrate after 3 hrs by KinaseGlo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
InChIKey: SLOCMALOQGQDAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 1.66, HBA 10, HBD 1, PSA 124.67, QED 0.42
Compound (SMILES): Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O
InChIKey: FDUQJRBQYBRITF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 1.06, HBA 7, HBD 1, PSA 78.88, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: HBEZBVCEUGFTHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 2.42, HBA 9, HBD 1, PSA 105.18, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: ILRJAPSJWOHKRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 1.39, HBA 9, HBD 1, PSA 105.18, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
InChIKey: JSVYXVLDBMCAKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 2.34, HBA 9, HBD 1, PSA 105.18, QED 0.43
Compound (SMILES): Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIKey: IEUCPPWYCHIHPT-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: ZHBHUYVIDPMXDX-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 2.94, HBA 9, HBD 1, PSA 119.17, QED 0.39
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1
InChIKey: ZHBHUYVIDPMXDX-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 2.94, HBA 9, HBD 1, PSA 119.17, QED 0.39
Compound (SMILES): N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccnc4ccccc34)cnc12
InChIKey: WRJSBPQWADEDBH-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 3.64, HBA 8, HBD 1, PSA 105.76, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: HRIUEBKJRLZJBF-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 1.91, HBA 9, HBD 1, PSA 119.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
InChIKey: HRIUEBKJRLZJBF-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 1.91, HBA 9, HBD 1, PSA 119.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIKey: YKNGSJLQIZZOCJ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIKey: QVDBJFQOIZXSFJ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 2.62, HBA 8, HBD 1, PSA 105.76, QED 0.48
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1
InChIKey: QXSLAVWJMVTSLE-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.85, HBA 9, HBD 1, PSA 119.17, QED 0.41