lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1nc2cc(Br)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: ZMUJLMUOPYGXJH-ZHACJKMWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.77, ALogP 6.38, HBA 3, HBD 2, PSA 78.61, QED 0.22
Compound (SMILES): CCN(CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: CVSXIGSVQBURIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.62, ALogP 3.43, HBA 4, HBD 1, PSA 83.71, QED 0.47
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=c1cc(C2CCCCC2)c2c(C3CC3)[nH]nc2[nH]1
InChIKey: FGXYVPZOBRZUPC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.34, ALogP 3.18, HBA 2, HBD 2, PSA 61.54, QED 0.87
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: LOIJSEMKLMLMGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.72, ALogP 4.52, HBA 5, HBD 1, PSA 107.5, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: WKTQFPIJLPYHKU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.45, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): N#CCNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FQWFYSWCAKLOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 113.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 239.3, ALogP -0.01, HBA 4, HBD 2, PSA 95.98, QED 0.56
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(=O)O)oc2ccccc12
InChIKey: OMMOTQDVOLFDRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): CCN(CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: MGJGIGGEGAQZHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.65, ALogP 3.82, HBA 4, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): CNCCc1c[nH]c2cccc(O)c12
InChIKey: MTJOWJUQGYWRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: Agonist activity at mouse 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-QXAKKESOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRET assay (BRD3 BD2)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: OXRHDQVFZDVXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 551.6, ALogP 5.47, HBA 9, HBD 2, PSA 113.94, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIKey: XWSSWUGRNPRNER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 602.75, ALogP 6.89, HBA 6, HBD 0, PSA 56.75, QED 0.18
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=N)c2O)cc1
InChIKey: YJXLTNFWFWJAIE-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyroGlu-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.38, ALogP 3.33, HBA 5, HBD 4, PSA 93.92, QED 0.59
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ccc23)c1=O
InChIKey: PDCBJZVPIGAEBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UAUOCGVRWHXDPG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 723.62, ALogP 4.62, HBA 8, HBD 2, PSA 142.61, QED 0.38
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Clc1ccc2c3c1OCCN3CCNC2
InChIKey: MYTVVUAXKLOULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 224.69, ALogP 1.64, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): COC(=O)C1=Cc2cc(Cl)ccc2OC(=O)C1
InChIKey: SQGJXKVCHUGBEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: TZRXNWCLKYWDNH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using biotin-labeled histone H4-20 peptide as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.44, ALogP 4.15, HBA 3, HBD 6, PSA 127.56, QED 0.23
Compound (SMILES): COC(=O)C1=Cc2cccc(OC)c2OC(=O)C1
InChIKey: JIWXNBFTWHDBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAVYDIRHIGPPCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.76, ALogP 5.02, HBA 4, HBD 1, PSA 83.71, QED 0.28
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: HONYBLSJNSYWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.43, ALogP 1.45, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): COC(=O)C1=Cc2cc(C(C)(C)C)ccc2OC(=O)C1
InChIKey: ABXVMQNUFZZDQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 274.32, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)nc2ccccn12
InChIKey: XVXFSBQMSJKQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.59, ALogP 3.49, HBA 8, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): O=C1NC(=O)C(CCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: WQCYWYOJQMZTMB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human active MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.41, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CC4CCC3CC4)c12
InChIKey: OSPGWPLTUVOFKX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 257.34, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.82
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: OEGLVUQKHJHUEU-HEHNFIMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 154.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 428.37, ALogP 4.42, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DUJDZCYRSRBQGD-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: AJIADPABISZKBM-OXCAWISSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CO1.[I-]
InChIKey: LEEPHERKICQCQR-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIKey: RDUBBDFCMXNFDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 643.67, ALogP 5.26, HBA 8, HBD 1, PSA 127.4, QED 0.25
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: GFMBZKSOOBYSIH-VPUSJEBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 546.71, ALogP 6.11, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: OCAPISKJZHIUCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.56, ALogP 4.42, HBA 6, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: LXWNDSGZRMHICH-STQMWFEESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 644.66, ALogP 4.63, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)on1
InChIKey: FNKRKFBRFHMPBO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 577.66, ALogP 6.3, HBA 8, HBD 2, PSA 99.42, QED 0.23
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: PRJLJTMHMXWVRQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.58, ALogP 3.98, HBA 7, HBD 0, PSA 77.96, QED 0.54
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
InChIKey: SKZQOFVKMNLPBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.18, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4C[C@@H]3C[C@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-WYUUTHIRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: OIBZQPIUCJMUGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 1.79, HBA 9, HBD 2, PSA 119.78, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2C(F)(F)F)c1
InChIKey: IACRSHDPMMMKDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.21
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: TZBMJMWWRPOUKP-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 630.5, ALogP 5.11, HBA 9, HBD 2, PSA 138.52, QED 0.33
Compound (SMILES): COC(=O)C1=Cc2cc(OC)ccc2OC(=O)C1
InChIKey: AOGASQZTIZEMJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-FLVSMNSFSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: VEASOKIYSIAFLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 1.84, HBA 9, HBD 1, PSA 99.91, QED 0.5
Compound (SMILES): C[C@H]1C[C@H]2CC(F)(F)C(N)=N[C@@]2(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CO1
InChIKey: QQHWYFAIJDVZQX-PVUDRZGPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.42, ALogP 3.19, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LMLIBNUOIWAJFC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 bromodomain 2 isoform 1 (E348 to D455 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 552.66, ALogP 4.85, HBA 7, HBD 2, PSA 114.67, QED 0.29
Compound (SMILES): COc1ccc(C2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)cc1
InChIKey: DLQCQSHURGAKKI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opiod receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding incubated for 4 hrs by microbeta liquid scintillation counting method
Measurement: IC50 = 201.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.49, ALogP 4.94, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): CN(C)Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: VBHIKBZBHGDIER-YLLCFIMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 627.83, ALogP 6.87, HBA 6, HBD 1, PSA 58.06, QED 0.19
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UFSZYKLBZJNXLV-UXHICEINSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MBMARGKNQVOHBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE1 expressed in insect cells using FRET-tagged substrate by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 276.14, ALogP 2.56, HBA 3, HBD 1, PSA 37.38, QED 0.63
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(F)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: QOZFARNLHIXLOT-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.95, ALogP 3.65, HBA 6, HBD 2, PSA 83.3, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C)c1
InChIKey: CZRHQTSOTFWKCN-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Biochemical CaMK1D Enzymatic Activity Assay: The following describes an ADP-Glo Kinase Assay, which measures the ADP formed from a kinase reaction; the ADP generated is converted into ATP and is used to generate light in a luciferase reaction. The assay is used to assess the effect of compounds on the activity of purified CaMK1 D.Materials and Solutions:All reagents are from Sigma-Aldrich unless otherwise specified. ADP-Glo Kinase Assay (Promega, V9102). His-tagged CaMK1D_1-385 (Fisher Scientific, PR6770A). Autocamtide-2 (SignalChem, A15-58). Calmodulin (Merck, 208694). 1M Tris-HCl pH7.5 (Fisher Scientific, 10123722). 1M DTT (Fisher Scientific, 10674545). Calcium chloride (C1016). Magnesium Chloride (M8266). DMSO (D8418). Autocamtide-2 provided as a lyophilised powder and prepared as a 10 mM stock in MilliQ water. RB: 50 mM Tris-HCl pH 7.5, 10 mM MgCl2, 0.1 CaCl2), just prior to use 1M DTT was added to a final concentration of 2 mM.Assay Protocol: 7.88 μL reaction mixture (including: calmodulin, Autocamtide-2, CaMK1 D in RB) was incubated with 12 μL test compound in 100% DMSO. To start the reaction 4 μL of ATP mixture were added. Final assay concentrations: 3 nM CaMK1D, 1 μM Calmodulin, 125 μM Autocamtide-2 and 10 μM ATP. Plates were incubated at 25C for 2 hours prior to the 1:1 addition of ADP-Glo reagent. Plates were incubated for a further 1 hour prior to the 1:1 addition of ADP-Glo substrate. After 30 minutes plates read with the EnVision® Multilabel Plate Reader, using Luminescence 700. Compound IC50 was determined using a 4-parameter equation and are reported in nM.
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.59, ALogP 3.84, HBA 6, HBD 3, PSA 110.16, QED 0.69
Compound (SMILES): Brc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIKey: GVFCYTFUNNARML-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIKey: HOPJPRTYNRLPHK-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 265.27, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VEHJGWOVJCGIDX-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 572.71, ALogP 5.6, HBA 7, HBD 1, PSA 80.6, QED 0.28
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C(=O)NC4CC4)CC3)c12
InChIKey: BBVXXRFQYGRLLY-XYPYZODXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)cc2)cc1
InChIKey: CZUQDWSZRALHID-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP 1.82, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cc(CC(C)(C)C(=O)O)on3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ISWGZOZQPRMRJA-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to RORbeta (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 640.53, ALogP 7, HBA 7, HBD 2, PSA 122.39, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: TYKXIBLBQNRTJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 5.29, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: FPBMEPDXSNHHAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.26, ALogP 4.15, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: XZPNEWBDLFUWEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.68, ALogP 3.41, HBA 5, HBD 1, PSA 107.5, QED 0.35
Compound (SMILES): C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: HAMKIEUBXUECIL-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 189.17, ALogP 0.69, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: HVFVQLFPRQYJTR-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) in presence of high ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.5, ALogP 3.35, HBA 8, HBD 3, PSA 107.78, QED 0.39
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1nc(C(F)(F)F)co1
InChIKey: FAYKWAQYWCIDKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-4-methylcoumarin formation using L-arginine-7-amino-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.36, ALogP 4.84, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JMHICGAEAVPXNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.39, ALogP 1.57, HBA 5, HBD 2, PSA 115.33, QED 0.45
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: XHGXIKSQWVXDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.97, ALogP 3.67, HBA 8, HBD 2, PSA 118.12, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: XOIHZLRGDVDAIX-PXJZQJOASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 571.77, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cc(CC(C)(C)C(=O)O)ncn3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MNUCRODXGZMPCU-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 651.56, ALogP 6.8, HBA 7, HBD 2, PSA 122.14, QED 0.25
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)CCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: ZOMYHORNQJUIAU-KTKRTIGZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 763.1, ALogP 8.59, HBA 6, HBD 2, PSA 125.95, QED 0.05
Compound (SMILES): NCCCCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: GULJJWADLHGCCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.33, ALogP 3.79, HBA 3, HBD 2, PSA 59.63, QED 0.7
Compound (SMILES): COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: NXVBLFLXCQUOFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.61, ALogP 4.23, HBA 8, HBD 2, PSA 78.68, QED 0.34
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4cc(=O)oc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ACDPJDISLTXCFN-VLCRHTCISA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HLHFFFSVWKXFHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.26, ALogP 4.15, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: UUQDSBNKBWJJPD-PFNDQIBQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of Beta5 in human 20S immunoproteasome usingAc-WLA-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.67, ALogP 0.81, HBA 8, HBD 3, PSA 162.99, QED 0.29
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C(=O)c4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: SQLOTYNZUHXWAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.62, ALogP 4.6, HBA 7, HBD 1, PSA 94.26, QED 0.38
Compound (SMILES): CC1(C)O[C@H]2[C@H](O)[C@H]([C@H]3[C@H](O)[C@H]4OC[C@@H](O4)[C@H]3O)N(CCCCCCn3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)C[C@H]2O1
InChIKey: MWZLBQWPJOSIAH-DLJZWJNGSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 652.77, ALogP -0.24, HBA 14, HBD 5, PSA 203.75, QED 0.19
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIKey: GEVJRXNFGGRWLI-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 1.7, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: KTZNTLONNUBFSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 266.3, ALogP 2.33, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VZXQMIXSIUUSDE-STQMWFEESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2OC)c1
InChIKey: JKLAXQVAOGBHNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.22
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: MHTWPMURDJJCHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 984.37, ALogP 10.59, HBA 7, HBD 2, PSA 94.48, QED 0.05
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPLDVWYMOZMXLB-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 678.49, ALogP 5.49, HBA 9, HBD 2, PSA 138.52, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-ANULTFPQSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)c1)NO
InChIKey: XPUSBGZOLPMYLO-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 512.03, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: QCMHGCDOZLWPOT-FMNCTDSISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.54, ALogP 4.39, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
InChIKey: HVGAFMZYKBKANC-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 10 Hz frequency at -120 mV holding potential by manual patch clamp assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 526.54, ALogP 5.58, HBA 6, HBD 1, PSA 94.07, QED 0.36
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CC(Cc5ccccc5)C4)CC3)c12
InChIKey: SXEUSRBRPAJJFS-KESTWPANSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.54, ALogP 3.92, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): CN(C)c1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZSEGEZNFBCYZHP-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21