lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1cc(O)cc2oc(=O)c3ccccc3c12)N(C)C
InChIKey: FDGWOMOFXBMREQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12
InChIKey: YGXKBTHHWMVNNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12
InChIKey: MHJSTVGCJSASLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C#CC#Cc2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)n3)cc2)c[nH]1)C(C)C
InChIKey: LFGSEWXATFKDOY-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 2.449 nM (pChEMBL 8.609999656677246)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): COc1ccccc1/C=C1\Oc2cc(OCCN3CCCC3)ccc2C1=O
InChIKey: XSGOZBYZVQPPHR-STZFKDTASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
InChIKey: YXKTVDFXDRQTKV-HNNXBMFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c(OC)c1OC
InChIKey: MVEDATNTJMFOJM-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): Nc1ccc([S+]2(=O)Nc3nccc[n+]3[Ag-4]O2)cc1
InChIKey: PCGJLZKQEHCHRQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.15
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccncc2)ccc1OC
InChIKey: CZCHMGRCEXJPTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.43, ALogP 2.87, HBA 6, HBD 2, PSA 99.94, QED 0.69
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: XSPCNQCXKLBQPJ-HRZVIGLNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.43, ALogP 2.44, HBA 5, HBD 4, PSA 84.83, QED 0.38
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(N)=O)cc1
InChIKey: GSUOTZHCHGUHCC-HRZVIGLNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.43, ALogP 2.42, HBA 4, HBD 3, PSA 78.59, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC
InChIKey: AOZLMMDVJOGGEQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.62, ALogP 4.52, HBA 9, HBD 1, PSA 123.9, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CO)s2)cc1OC
InChIKey: PVOOROPJFWOORR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.48, ALogP 3.03, HBA 9, HBD 2, PSA 140.89, QED 0.39
Compound (SMILES): Cc1coc2c1CC[C@@H](C)C2
InChIKey: YGWKXXYGDYYFJU-SSDOTTSWSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 150.22, ALogP 2.71, HBA 1, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN)s2)cc1OC
InChIKey: IXIGNBSHCYBEDA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 3, HBA 9, HBD 2, PSA 146.68, QED 0.39
Compound (SMILES): Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: UBAQJMHJQGDBBO-RMKNXTFCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.43, ALogP 3.01, HBA 3, HBD 4, PSA 91.14, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: MLRYWGXYDWMAGZ-RIJOFNGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 785.63, ALogP 4.11, HBA 11, HBD 6, PSA 218.02, QED 0.15
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
InChIKey: HAVFFEMDLROBGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.39, ALogP 2.65, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1
InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Reversible inhibition of human CYP2C8 paclitaxel 6alpha-hydroxylase activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 456.6, ALogP 3.8, HBA 8, HBD 0, PSA 67.9, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIKey: PPKWGSTVAQFAGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Substrate inhibition of human recombinant UGT1A1 assessed as IRI-O-4'-monoglucuronide formation incubated for 5 mins prior to UDPGA addition measured after 90 mins by Eadie-Hoftsee plot analysis
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JXIKYYSIYCILNG-HBWRTXEVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 10 mins followed by 4NPA addition
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.28, ALogP 1.71, HBA 8, HBD 5, PSA 145.55, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: VOZMMIFGJRFSNT-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 333.44, ALogP 3.31, HBA 2, HBD 3, PSA 70.91, QED 0.46
Compound (SMILES): COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-WAABAYLZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: LIZNIAKSBJKPQC-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.43, ALogP 2.6, HBA 3, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HBLWMMBFOKSEKW-BHWDSYMASA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Drug uptake assessed as OATP2B1 (unknown origin)-mediated drug transport expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.27
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.52, ALogP 4.24, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1
InChIKey: SXHQUGJSTGOXMD-UHFFFAOYSA-N
Target: UDP-glucose 6-dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70199
Assay: Inhibition of UDPGDH in rat hepatocytes after 20 to 120 secs by UV/Vis spectrophotometric analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 184.18, ALogP -0.4, HBA 3, HBD 4, PSA 97.3, QED 0.42
Compound (SMILES): O=C(CCCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZNOLNAPJKOYTHY-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 357.86, ALogP 5.23, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK2 (M1 to L543 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 32.57 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: HEPUBAGOKRIZEO-PPPUBMIESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-SJORKVTESA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIKey: MJUVRTYWUMPBTR-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.5, ALogP 3.4, HBA 7, HBD 4, PSA 113.18, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) expressed in baculosomes containing NADPH reductase by fluorescence based Pan-Vera VividC450 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 2.92, HBA 3, HBD 3, PSA 74.93, QED 0.69
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RZUOCXOYPYGSKL-GOSISDBHSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.87, ALogP 3.16, HBA 8, HBD 2, PSA 97.86, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1
InChIKey: QDITZBLZQQZVEE-YBEGLDIGSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 3.62, HBA 5, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1
InChIKey: HVXKQKFEHMGHSL-QKDCVEJESA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.39, ALogP 5.79, HBA 6, HBD 1, PSA 59.51, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: RUEYEZADQJCKGV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.44, ALogP 1.26, HBA 5, HBD 2, PSA 124.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIKey: IZRXENCTXNMAMI-DIJFLQFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Competitive antagonist activity at human Adenosine A1 receptor expressed in yeast cells after 16 hrs by LacZ reporter gene assay
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.52, ALogP 1.7, HBA 10, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
InChIKey: KLRSDBSKUSSCGU-KRQUFFFQSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin activity after 60 mins by competitive RIA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: FHCUMDQMBHQXKK-CDIODLITSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a J6 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 883.02, ALogP 7.73, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl
InChIKey: STGQPVQAAFJJFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: FYXRSVDHGLUMHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.42, ALogP 4.3, HBA 6, HBD 1, PSA 75.52, QED 0.48
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1
InChIKey: ALKJNCZNEOTEMP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.55, ALogP 3.3, HBA 9, HBD 3, PSA 111.03, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIKey: HSQAARMBHJCUOK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.01, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: LPFWVDIFUFFKJU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.35, ALogP 5.38, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
InChIKey: PMJIHLSCWIDGMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 3.26, HBA 5, HBD 0, PSA 44, QED 0.58
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
InChIKey: MQLXPRBEAHBZTK-SEINRUQRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
InChIKey: DEVSOMFAQLZNKR-RJRFIUFISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.31, ALogP 3.39, HBA 7, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1
InChIKey: XCPPIJCBCWUBNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.56, ALogP 4.15, HBA 8, HBD 0, PSA 84.16, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIKey: JCINBYQJBYJGDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction in STAT5 phosphorylation incubated for 2 hrs by Western blot method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: DCRWIATZWHLIPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Competition Binding Assay: For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100x stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 uL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 uL. The assay plates were incubated at room temperature with shaking for 1 hr, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1xPBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1xPBS, 0.05% Tween 20, 2 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound.
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.37, ALogP 3.63, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
InChIKey: XCDIRYDKECHIPE-QHEQPUDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 assessed as substrate phosphorylation at ser780 using GST tagged retinoblastoma as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
InChIKey: ISOCDPQFIXDIMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O
InChIKey: MLSQGNCUYAMAHD-ITNVBOSISA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 3a NS4B assessed as inhibition constant
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 838.88, ALogP 3.86, HBA 11, HBD 3, PSA 195.22, QED 0.28
Compound (SMILES): O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1
InChIKey: GNNDEPIMDAZHRQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 510.47, ALogP 5, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
InChIKey: RGHYDLZMTYDBDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.3, ALogP 1.09, HBA 6, HBD 2, PSA 102.48, QED 0.73
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: MUGXRYIUWFITCP-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: FBKMWOJEPMPVTQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS-stimulated human whole blood assessed as decrease in kynurenine levels preincubated for 15 mins followed by IFN-gamma/LPS stimulation for overnight by LC/MS/MS analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.24, ALogP 0.42, HBA 8, HBD 5, PSA 167.76, QED 0.14
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His6-tagged recombinant human FGFR3 (447 to 761 residues) incubated for 60 mins by time-resolved fluorescence kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1
InChIKey: SLUHYAXFRJQTGB-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly(Glu)4Tyr substrate and and [gamma-33P]-ATP incubated for 20 mins by Top-count assay
Measurement: Ki < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 529.98, ALogP 4.28, HBA 7, HBD 2, PSA 99.27, QED 0.47
Compound (SMILES): COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChIKey: CSGQVNMSRKWUSH-IAGOWNOFSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.44, ALogP 1.38, HBA 8, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/Abl F317I mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C#CC#Cc2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)n3)cc2)c[nH]1)C(C)C
InChIKey: LFGSEWXATFKDOY-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): COc1ccccc1/C=C1\Oc2cc(OCCN3CCCC3)ccc2C1=O
InChIKey: XSGOZBYZVQPPHR-STZFKDTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured for 20 mins by Ellman's method
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.43, ALogP 3.79, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
InChIKey: YXKTVDFXDRQTKV-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Nc1ccc([S+]2(=O)Nc3nccc[n+]3[Ag-4]O2)cc1
InChIKey: PCGJLZKQEHCHRQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 358.15
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: XSPCNQCXKLBQPJ-HRZVIGLNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.43, ALogP 2.44, HBA 5, HBD 4, PSA 84.83, QED 0.38
Compound (SMILES): C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc1ccc(/C=C/C(N)=O)cc1
InChIKey: GSUOTZHCHGUHCC-HRZVIGLNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.43, ALogP 2.42, HBA 4, HBD 3, PSA 78.59, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC
InChIKey: AOZLMMDVJOGGEQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.62, ALogP 4.52, HBA 9, HBD 1, PSA 123.9, QED 0.32
Compound (SMILES): Cc1coc2c1CC[C@@H](C)C2
InChIKey: YGWKXXYGDYYFJU-SSDOTTSWSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Mixed inhibition of CYP2A13 (unknown origin)
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 150.22, ALogP 2.71, HBA 1, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: UBAQJMHJQGDBBO-RMKNXTFCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.43, ALogP 3.01, HBA 3, HBD 4, PSA 91.14, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: MLRYWGXYDWMAGZ-RIJOFNGHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 785.63, ALogP 4.11, HBA 11, HBD 6, PSA 218.02, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1
InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of human CYP2C9 diclofenac 4'-hydroxylase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.6, ALogP 3.8, HBA 8, HBD 0, PSA 67.9, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIKey: PPKWGSTVAQFAGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H149R mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAW9
Assay: Substrate inhibition of human recombinant UGT1A8 assessed as IRI-O-4'-monoglucuronide formation incubated for 5 mins prior to UDPGA addition measured after 90 mins by Eadie-Hoftsee plot analysis
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JXIKYYSIYCILNG-HBWRTXEVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 472.28, ALogP 1.71, HBA 8, HBD 5, PSA 145.55, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: VOZMMIFGJRFSNT-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.44, ALogP 3.31, HBA 2, HBD 3, PSA 70.91, QED 0.46
Compound (SMILES): COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-WAABAYLZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: LIZNIAKSBJKPQC-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.43, ALogP 2.6, HBA 3, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.24, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1
InChIKey: SXHQUGJSTGOXMD-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64550
Assay: Inhibition of UGT1A in rat hepatocytes preincubated for 2 mins followed by UDPGA addition measured after 45 mins by HPLC analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 184.18, ALogP -0.4, HBA 3, HBD 4, PSA 97.3, QED 0.42
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 101.62 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: HEPUBAGOKRIZEO-PPPUBMIESA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89