lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: KSCBFWORETXFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 30.17 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: SDIGQYAPYHZBDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 6.759 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.56, ALogP 5.41, HBA 6, HBD 0, PSA 54.38, QED 0.4
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIKey: IHXYNQCIZAQJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 3.323 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.55, ALogP 5.61, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 by Ambit titration assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Binding affinity to human INSR by Ambit titration assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: PHBFNHNDQZJMJU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using peptide substrate by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 456.46, ALogP 3.2, HBA 5, HBD 4, PSA 142.03, QED 0.28
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli bactosomes using ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1796 nM (pChEMBL 5.75)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIKey: XWBXJBSVYVJAMZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His tagged full length human 11betaHSD1 incubated for 25 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.54, ALogP 4.42, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using 3H-AdoMet as substrate incubated for 30 mins
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to human AXL by Ambit titration assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to human AXL by Ambit titration assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: PHBFNHNDQZJMJU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 using peptide substrate by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 456.46, ALogP 3.2, HBA 5, HBD 4, PSA 142.03, QED 0.28
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in Escherichia coli bactosomes using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: IWUOUDPNEVLDBK-RWRFGJHHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 268.31, ALogP 2.58, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): FCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: POOAXPWKQOIRAX-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 250.32, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: GXYMMJJWHHCTCY-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4-nAChRs after 4 hrs by scintillation counting
Measurement: Ki = 852.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 232.33, ALogP 2.34, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-arachidonoyldopamine-induced activity after 5 mins by FLIPR assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-NQSCKRDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to human DNMT3A catalytic domain assessed as inhibition of enzyme-mediated DNA methylation using poly dl-dC as substrate incubated for 30 mins
Measurement: Ki = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR expressed in CHO cells assessed as inhibition of receptor phosphorylation pre-incubated before insulin stimulation by Meso-Scale Discovery pY-IR assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR expressed in CHO cells assessed as inhibition of receptor phosphorylation pre-incubated before insulin stimulation by Meso-Scale Discovery pY-IR assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) expressed in Escherichia coli bactosomes using 3-butyryl-7-methoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-p110alpha (unknown origin) extracted from baculovirus-infected Sf9 cells incubated for 1 hr by microbeta counter analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of heat 45 degC-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): C1=C(c2cccnc2)C[C@@H]2CNC[C@H]1C2
InChIKey: RCSZDVCUNQPLHO-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2cccnc2)C[C@H]2CNC[C@@H]1C2
InChIKey: RCSZDVCUNQPLHO-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 200.29, ALogP 2.09, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CN1C[C@@H]2C=C(c3cccnc3)C[C@@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CN1C[C@H]2C=C(c3cccnc3)C[C@H](C2)C1
InChIKey: PWXQAVZNBKKQOF-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 214.31, ALogP 2.44, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: LYGZRGMHPFAAMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 258.37, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
InChIKey: XKGJHXYHHLQEGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 272.39, ALogP 3.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
InChIKey: GTVWKLSULFFQST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 292.38, ALogP 3.89, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Mixed type inhibition of human DNMT3A using AdoMet as substrate
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK Tyr1604 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: GZYCQQBRSRIFII-JAQLMMITSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 595.74, ALogP 5.23, HBA 5, HBD 3, PSA 102.72, QED 0.35
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in Escherichia coli bactosomes using 4-methylaminomethyl-7-methoyxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length human Akt2 S474D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phosphorylation by cellular assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Mixed type inhibition of human DNMT3A using poly dl-dC as substrate
Measurement: Ki = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli bactosomes using 7-benzloxyquinolone as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.01, ALogP 3.1, HBA 6, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2F)C1
InChIKey: PZYNOSYZPXJRNG-NAHVQIJJSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.98, ALogP 5, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-HNAOKYFASA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
InChIKey: CTJRRDKOXVXXEW-RNMWKOHKSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 using p53 (379 to 382 residues) based fluorogenic peptide substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.99, ALogP 4.86, HBA 4, HBD 3, PSA 87.46, QED 0.35
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human whole blood assessed as inhibition of P-SLP76 in CD14+ monocytes by flow cytometry
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 393.45, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: MDJIPXYRSZHCFS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.7, ALogP 4.27, HBA 9, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 577.75, ALogP 5.09, HBA 5, HBD 3, PSA 102.72, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FAWSUKOIROHXAP-NPMXOYFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli bactosomes using diethoxyfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53