lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: VDDAQULAKJCUMT-UHFFFAOYSA-O
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.37, ALogP 4.07, HBA 1, HBD 1, PSA 29.9, QED 0.32
Compound (SMILES): CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(F)cc1
InChIKey: UCIXDFNYZXVOPF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 281.29, ALogP 3.07, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1S(=O)(=O)C=C2
InChIKey: GRYYSBBYPRNWEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 593.73, ALogP 4.43, HBA 10, HBD 2, PSA 151.14, QED 0.38
Compound (SMILES): Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl
InChIKey: ULHDGVWUXSAKRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.18, ALogP 5.83, HBA 0, HBD 2, PSA 31.58, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: OGDYECJROKYFGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 1885.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.31
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: CAOQXDWNQZWERF-FSJBWODESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): O=C(c1cnc(-c2cccc(Cl)c2Cl)s1)N1CCOCC1
InChIKey: OPRFFEKUXYODOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: YLWDYILBDNIYEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.37, ALogP 4.89, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4Cl)cc23)CC[C@]1(C)N
InChIKey: BAFOJAKEJZYHNX-GCJKJVERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(/C=N/O)cc3c2)CC1
InChIKey: WUKHFCSRRUQMMT-HKOYGPOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: JQJNGAWEMYQJIQ-INIZCTEOSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.36, ALogP 5.05, HBA 2, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIKey: YOWPJBDLRHBQKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as area under current curve at holding potential of -90 mV by whole-cell voltage clamp electrophysiology method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.88, ALogP 2.79, HBA 6, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): Cc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: ATODVBDYYQZKSJ-PPHZAIPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2nc(Nc3ccc(Cl)cc3F)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QKIBRDGEKNXZLL-UQCYUJMQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 578.05, ALogP 4.78, HBA 10, HBD 3, PSA 123.14, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: QQBWBLRTKSXGTQ-NOZRDPDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1
InChIKey: IOUSCHMIPYKNLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 3.04, HBA 6, HBD 1, PSA 101.91, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: KYLQWMWQFORRJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.3, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@]314
InChIKey: BWAOHASPDHILPO-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 621.67, ALogP 3.28, HBA 9, HBD 1, PSA 152.66, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: GBOZAPWLJLXXGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.53, ALogP 2.35, HBA 8, HBD 1, PSA 114.65, QED 0.5
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: KAGWQDFFFLWBFD-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 316.79, ALogP 3.23, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): CCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JRRZCALMUDMAKV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccc(F)cc4)[nH]n3)c2cc1OC
InChIKey: MBDHUNWSWSQSLU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 365.37, ALogP 3.92, HBA 6, HBD 2, PSA 84.95, QED 0.56
Compound (SMILES): COc1cc(C(C)(C)N(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RWASATDZTQIHPA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.11, ALogP 5.91, HBA 8, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): Cn1nccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: KRZNCIOIWCUTGV-PXNSSMCTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 2.99, HBA 7, HBD 2, PSA 86.64, QED 0.56
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4scnc34)CC1)CCCC2O
InChIKey: ORRGIUCJVXIACQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: SLLZSSYGWKWYQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.47, ALogP 3.68, HBA 5, HBD 0, PSA 41.49, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MRWOEDGGNFMUJP-BOVVMFHJSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1648.07
Compound (SMILES): CCC(=O)NC1Cc2ccccc2N(Cc2ccccc2)C1
InChIKey: XBYYWVDFTINCIN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: IFKBZHLNXOYDHB-YWNJHDJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 487.97, ALogP 2.22, HBA 10, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3ccnc3)cc2c(=O)n1O
InChIKey: UHUCAHKXKXIBQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.65, ALogP 0.77, HBA 6, HBD 2, PSA 92.91, QED 0.64
Compound (SMILES): CONC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: WXPXQXSQXZMFHV-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 341.29, ALogP 2.64, HBA 5, HBD 2, PSA 86.47, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HCBZSDSBYHCIQA-RTNMLALUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 867.79, ALogP 0.71, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1nccc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)n1
InChIKey: DHBYBIHVLGMSSY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 371.23, ALogP 4.77, HBA 5, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: DOZMWPJBLAQTHM-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 421.85, ALogP 0.3, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): Cc1cn2c(=O)n(-c3ccccc3)nc2c(N)n1
InChIKey: OFXMYZIDKDABBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 241.25, ALogP 0.77, HBA 6, HBD 1, PSA 78.21, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1
InChIKey: HOUKCOGYXHMATN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.49, ALogP 2.25, HBA 6, HBD 3, PSA 89.18, QED 0.62
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(C(F)(F)F)c12
InChIKey: KHLCTQKEVDWYTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.33, ALogP 2.36, HBA 6, HBD 1, PSA 85.75, QED 0.74
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(OC)cc3C2=O)ccc1O
InChIKey: BYUZPFPHQROZAU-MFOYZWKCSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Inhibition of human DAPK2
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 312.32, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: IMZOSGNFQXAAAU-RUDMXATFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.43, ALogP 2.01, HBA 6, HBD 2, PSA 116.95, QED 0.7
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIKey: DPSFKKBIIZTWDA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.45
Compound (SMILES): CN[C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-HNNXBMFYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(F)cc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: ZMCNELJSMCAETB-RTWAWAEBSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 400.45, ALogP 5.64, HBA 3, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12
InChIKey: GTXOGZFFTJTKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.99, ALogP 4.03, HBA 10, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: XBLGNDCWHVJPFW-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 2.61, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c3c(cc(Cl)c21)OCCO3
InChIKey: KESLJBNLRWXDQV-OGFXRTJISA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of cytoplasmic LeuRS in human HepG2 cells assessed as reduction in protein synthesis preincubated for 48 hrs followed by L-[14C]leucine addition measured after 3 hrs by liquid scintillation counting analysis
Measurement: EC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 255.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: GETVVUWUPLHXBE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.41, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.51
Compound (SMILES): N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-ISKFKSNPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccccc2F)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WVHLCFNQDOEASH-PMDSDZCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: GCDSDVNITVBCDW-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: WXDMZOUNYQLVLK-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.87, ALogP 3.75, HBA 3, HBD 4, PSA 82.94, QED 0.57
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(O)C1
InChIKey: PCEMDDIOGANAQL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.44, ALogP 2.23, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(O)CN1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: XIUWSSYSWOESDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.5, ALogP 4.41, HBA 5, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CN4CCC3CC4)c2n1
InChIKey: YEGXHTKFBQFSNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.12, ALogP 3.31, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1
InChIKey: NCROVRPFOAMQFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 569.49, ALogP 5.35, HBA 7, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)cc1
InChIKey: ZVCAKMCOQNUGDP-PMERELPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 579.63, ALogP 4.81, HBA 5, HBD 5, PSA 138.34, QED 0.15
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCC3CCCCC3)C[C@H]12
InChIKey: BYQRLRSPSRAABY-SASJIJFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 556.09, ALogP 3.78, HBA 10, HBD 3, PSA 122.39, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)no2)c1
InChIKey: ZKFHBBAGQQHMMG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 384.44, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2scc(C(=O)c3ccccc3)c2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: IFIOYCIYNUYHOU-YXZGYBPRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 800.86, ALogP 6.49, HBA 12, HBD 5, PSA 171.72, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIKey: YWKSYTCBEVSAAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 542.61, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.32
Compound (SMILES): Cc1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: YESCKBUNHXESRW-SCZZXKLOSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.89, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(F)c2c(c1)cc(C)c(=O)n2C
InChIKey: BINBUXZIKUNKAE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.42, ALogP 2.67, HBA 6, HBD 1, PSA 101.19, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: APXFOOYBBSAICN-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 548.64, ALogP 1.51, HBA 8, HBD 2, PSA 146.21, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C3CC3)ccn2)c1
InChIKey: KINJDOYURKOJNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.53, ALogP 4.95, HBA 6, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): COc1c(Br)cc2cc(C(=O)O)c(=O)oc2c1Br
InChIKey: ZOKHPBNWSIXUEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.97, ALogP 3.02, HBA 4, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: FXGOMJXGESCWPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AurKA after 4 hrs by ADP-Glo assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 447.55, ALogP 3.1, HBA 8, HBD 4, PSA 114.1, QED 0.44
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc[nH]1
InChIKey: UKBOFKJNWJETFB-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: MSLNMZLFQLWPSI-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 323.39, ALogP 3.67, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@@H]3CC[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: ZTTKEBYSXUCBSE-QDFUAKMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1=O)B(O)O
InChIKey: QFRRATPZZZKVAM-SFTDATJTSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.33
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCN(Cc1ccncc1)Cc1ccncc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZEEABZKRGAFENX-NOCHOARKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): O=C(NCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccs5)cnc34)cccc2c1
InChIKey: AEWRJZQAZXRVBK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 598.8, ALogP 7.57, HBA 8, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)NCC2NCCc3ccccc32)cc1C
InChIKey: VWJLMWIMGWFRII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.4, ALogP 2.92, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: BIGMVPGNLCXHRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.2, ALogP 4.31, HBA 4, HBD 0, PSA 63.23, QED 0.64
Compound (SMILES): COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NIHBOOKOQZGYSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 452.62, ALogP 4.39, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(F)CN(c4nc5ccccc5o4)C[C@@]3(F)C2)c1
InChIKey: NINDNNCRDYFQQU-ZRZAMGCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.45, ALogP 3.11, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): O=C(NO)c1cccc(-c2csc(CSc3ccccc3)n2)c1
InChIKey: KWDXMPXINALNFB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.45, ALogP 4.22, HBA 5, HBD 2, PSA 62.22, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)NCCO)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: AZHGXAJGYOMYKJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.48, ALogP 0.12, HBA 7, HBD 4, PSA 142.52, QED 0.33
Compound (SMILES): c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1
InChIKey: BQHLLYYLOWNJKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 263.34, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: HARRKNSQXBRBGZ-GVKWWOCJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STQWVQNLHJHEFT-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 457.51, ALogP 1.92, HBA 7, HBD 3, PSA 126.85, QED 0.37
Compound (SMILES): C[C@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: SHKYAELFWYZOMT-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1c(Br)c(Br)c(OC)c(OC)c1Br
InChIKey: HBSUSNOAQHGZPQ-HTQZYQBOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.01, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC(c4ccccc4)C3)[nH]c(=O)c2s1
InChIKey: WVDSPMABZYFEEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.5, ALogP 3.67, HBA 5, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): CCS/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AUKQWTDOTAXTQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.53, ALogP 5.61, HBA 4, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DALQHZZOEYFELJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.66, ALogP 4.41, HBA 9, HBD 1, PSA 87.99, QED 0.37
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1)OC(=O)CCCCCCCCCCC
InChIKey: DFFGHPOFYMBXJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds was calculated on isoenzymes (CYP1A2, CYP2C9, CYP2C19, CYP2C8, CYP2B6, CYP2D6, CYP2E1, CYP3A4 and CYP3A5).Materials and Methods: Inhibition of the P450 isoforms was measured in specific assays using specific substrates that become fluorescent upon CYP metabolism. Compounds, dissolved in ACN (acetonitrile) (CYP2E1, CYP2C8, CYP2B6, CYP3A5) or DMSO (all remaining isoforms), were tested in duplicate (n=2) in concentration-response curves (eight concentrations) in a 96-well plate containing incubation/NADPH regenerating buffer. Specific isoenzymes and substrates were added and incubated at 37° C. Reactions were terminated at different times, depending on the assays, and plates read on a Fluoroskan Ascent at the appropriate emission/excitation wavelengths.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 921.08, ALogP 7.94, HBA 15, HBD 4, PSA 245.51, QED 0.02
Compound (SMILES): O=C1NOC[C@H]1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1
InChIKey: FJUXWOXQAQGZDM-NQBHXWOUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: JAK1, JAK2, JAK3 and Tyk2 were purchased from Carna Biosciences, Inc. As the substrate, LANCE Ultra ULight-JAK1 Peptide (manufactured by PerkinElmer Co., Ltd. (PE)) was used. Dilute solutions of compounds and enzymes in assay buffer (50 mM HEPES pH7.5, 1 mM EGTA, 1 mM MgCl2, 2 mM DTT, 0.01% Tween20) were dispensed into wells of a 384-well black plate. After 5 minutes of preincubation, dilute solutions of the substrate and ATP (adenosine triphosphate) were added at a final concentration of 100 μM, and the plate was incubated at room temperature for 2 hours. After addition of a termination reagent containing EDTA (ethylenediamine tetraacetic acid) at a final concentration of 10 mM, LANCE Eu-W1024 Anti-phosphotyrosine (PT66) (manufactured by PE) was added, and after 1 hour of incubation, the fluorescences were measured with ARVO-HTS.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.4, ALogP 0.9, HBA 7, HBD 3, PSA 109.23, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)-c1cccc(c1)[C@@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIKey: PQMIPRJGMKRLRT-CLYVBNDRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. Determinations were made using purified human plasma kallikrein (Enzyme Research Laboratories) at a final assay concentration of 200 pM and the synthetic substrate S-2302 (H-(D)-Pro-Phe-Arg-pNA; CHROMOGENIX®) at a concentration of 0.00008-0.0004 M.
Measurement: Ki = 442.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 579.04, ALogP 7.19, HBA 4, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): CC(=O)N1CC[C@@H](C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIKey: NOMFZKMOYVWWES-DFXYEROKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 736.65, ALogP 6.41, HBA 5, HBD 0, PSA 83.99, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC(N)=O)CC[C@]315
InChIKey: IFEHHNGEBPOACA-LDGIGSNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin Elmer, Shelton, Conn.; 33.0 Ci/mmole) with 5 ug membrane protein (Perkin Elmer, Shelton, Conn.) in a final volume of 500 ul binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 hr at a temperature of about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Perkin Elmer, Shelton, Conn.) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Perkin Elmer, Shelton, Conn.) followed by five filtration washes with 500 ul ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours.
Measurement: Ki = 10616.52 nM (pChEMBL 4.96999979019165)
Descriptors: MW 504.63, ALogP 3.21, HBA 6, HBD 1, PSA 83.25, QED 0.59