lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](OC(=O)c3ccccc3)[C@@H]12
InChIKey: WWWOXCJIQWQXBJ-FKDDUOCFSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.52, ALogP 5.45, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): Cc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: KZIDJASUTMKIBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.57, ALogP 2.58, HBA 6, HBD 0, PSA 75.21, QED 0.7
Compound (SMILES): C/C(=C\C(=O)O)CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: HMOHAOWFXBETRA-HTXNQAPBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.41, HBA 4, HBD 1, PSA 79.98, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
InChIKey: BPXRJFFCWVRWIR-YALYPAJYSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of Escherichia coli BL21(DE3) Isoleucyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled isoleucine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 458.5, ALogP -1.62, HBA 12, HBD 5, PSA 204.91, QED 0.3
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2
InChIKey: QGTJNNMFLDHNQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.5, ALogP 3.87, HBA 5, HBD 1, PSA 75.17, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NCCO)nc2N(C)C1=O
InChIKey: AQVOAZGKJLFRRO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.48, ALogP 4.04, HBA 6, HBD 3, PSA 110.69, QED 0.47
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: IKGAHAWLHSVRCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.56, ALogP 3.57, HBA 5, HBD 2, PSA 107.72, QED 0.45
Compound (SMILES): Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2C#N)ccn1
InChIKey: MIRIRXFJHRSWCL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse NIH3T3 cells expressing GRE-Luc reporter gene assessed as inhibition of SAG-induced GRE-Luc reporter activity after 48 hrs by luminescence assay
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.47, ALogP 4.89, HBA 4, HBD 2, PSA 94.46, QED 0.44
Compound (SMILES): CCN(CC)Cc1cc(N)ccc1O
InChIKey: KRQUHMFZMVSALZ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1570000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 194.28, ALogP 1.82, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): O[C@]12CCCC[C@@H]1CCC[C@H]2Nc1ccc(F)cc1
InChIKey: HVDSOPBAZRASKA-DAXOMENPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 by electrophysiology assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 263.36, ALogP 3.71, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2cc1C
InChIKey: ZQBGETQDMPAKNY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.48, ALogP 3.87, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CCCCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: JSPLSFGAJRVVLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 800.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.59, ALogP 5.43, HBA 4, HBD 1, PSA 71.95, QED 0.54
Compound (SMILES): Cc1nn(-c2ccc(N3CCOCC3)c(C#N)c2)cc1C(=O)O
InChIKey: LFBGUCUNPNMYAZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 312.33, ALogP 1.59, HBA 6, HBD 1, PSA 91.38, QED 0.93
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3CCN(CC(C)(C)O)CC3)c2n1
InChIKey: MWTXQNNOUIKDEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.51, ALogP 2.67, HBA 5, HBD 2, PSA 69.87, QED 0.82
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CCCC4)c2)C1=O
InChIKey: ANPWZZNJYGIQMA-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified NIK (0.5 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl2, 2 mM dithiothreitol, 10 μM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 7 μg/mLADP antibody and 5 nM ADP-MR121 633 tracer. Reactions were quenched by the addition of 20 mM 2,2′,2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation at 633 nm with a Fluorescence Correlation Spectroscopy Plus reader (Evotec AG). Equilibrium dissociation constant (Ki) values for NIK inhibitors are calculated from plots of activity vs. inhibitor concentration using Morrison's quadratic equation that accounts for the potential of tight binding, and by also applying the conversion factor that accounted for competitive inhibition and the concentration of substrate used in the assay relative to its Michaelis constant (Km).
Measurement: Ki = 0.808 nM (pChEMBL 9.09000015258789)
Descriptors: MW 379.42, ALogP 0.19, HBA 6, HBD 2, PSA 114.34, QED 0.72
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC1(CCCCC1)N2
InChIKey: CELVWXWADDJEMH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphorylation at ser40 residues after 7 hrs by Western blot analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.4, ALogP 3.26, HBA 4, HBD 3, PSA 69.81, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1
InChIKey: VNCMJKOUPSHVJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.42, ALogP 4.77, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: FUTLKTBUZBWXJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 513.52, ALogP 3.7, HBA 6, HBD 1, PSA 106.61, QED 0.52
Compound (SMILES): CCN(C(=O)CCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]12
InChIKey: YLSUESNGPQRGQX-PTLVVNQVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.51, ALogP 5.17, HBA 4, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): Cc1cc(O)cc2c1[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C
InChIKey: DHXCHHGOSNPKTJ-ZUFFMMDNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain (91 to 1053 residues) expressed in Escherichia coli BL21-codon plus (DE3) using pNPP as substrate measured continuously for 3 mins by colorimetric method
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 258.36, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: RVFKOCSLQKUZBI-PRNDIRBGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 525.59, ALogP 3.24, HBA 5, HBD 2, PSA 94.91, QED 0.63
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(C)c3scc(-c4ccccc4C)c3c2)cc1
InChIKey: RKULTLBAKXURPL-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 478.62, ALogP 6.63, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): Cc1cc(F)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: JCPCWYAQEJPIPJ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.44, ALogP 3.75, HBA 7, HBD 3, PSA 117.65, QED 0.59
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: DSEZNOSITRSTCW-CQSZACIVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.73, ALogP 2.67, HBA 3, HBD 3, PSA 83.55, QED 0.81
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)sc2cc1OC
InChIKey: MZZQTHOVJFMMLU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 450.46, ALogP 4.96, HBA 7, HBD 1, PSA 78.91, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: ZLKPSOIGZPGBGY-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 510.98, ALogP 5.19, HBA 4, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(Br)cc1
InChIKey: LGOOADMAKAEQIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 518.27, ALogP 4.03, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): c1ccc(-c2cc(COc3cccc4onc(Nc5cccnc5)c34)ccn2)cc1
InChIKey: HZEWJEIYYJGUJI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 5.61, HBA 6, HBD 1, PSA 73.07, QED 0.4
Compound (SMILES): O=C(c1cccc(O)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: BAWNYJKLHMYOGH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.36, ALogP 2.49, HBA 3, HBD 1, PSA 43.78, QED 0.95
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=[N+]=[N-])cc2)n1
InChIKey: BDRGASDZHYYQHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cc(OCCOC)ccc4C)c3c2)cc1
InChIKey: UDRXTGWJDXOUBW-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.67, ALogP 6.34, HBA 7, HBD 1, PSA 82.15, QED 0.16
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccc(Cl)c(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: BLKASVJQNLGSFF-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 608.02, ALogP 5.03, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CNC(=O)c1c2cc3c(cc2nn1-c1ccc(F)cc1)N(S(C)(=O)=O)CCCC3C
InChIKey: CSTFUCLICZHRBT-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 430.51, ALogP 3.19, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(Cc3cc[nH]n3)c2)cc2c1OCC2)C(=O)O
InChIKey: ICOWGDFBCVDYQP-QHCPKHFHSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 637.74, ALogP 2.91, HBA 8, HBD 7, PSA 212.38, QED 0.07
Compound (SMILES): Nc1nc2c(s1)CC(n1nc(-c3cc(F)c4[nH]ccc4c3)c3c(N)ncnc31)CC2
InChIKey: PZUKNYDUTHNUOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.48, ALogP 3.46, HBA 8, HBD 3, PSA 124.32, QED 0.4
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(C4CCCCC4)C3)c(N)c2c1C
InChIKey: OKTRXHCQUPKLFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 344.48, ALogP 3.54, HBA 5, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: OFFZTZQPFQQGKB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.54, ALogP 4.68, HBA 8, HBD 2, PSA 106.1, QED 0.38
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIKey: FWDABSXGCXPEMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 416.59, ALogP 3.81, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CC5(COC5)C4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: XJTFUKRTJUOXEA-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.64, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.47
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3K9me3 as substrate and measured by LANCE TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3C3CC3)cc2[nH]1
InChIKey: HQVBGHWQIKPZCY-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.75, ALogP 4.05, HBA 1, HBD 2, PSA 48.65, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2nc[nH]c2c1
InChIKey: KGYQBIGSBLTJKU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.29, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC(n2cnc3c(=O)[nH]c(N)nc32)CC1O
InChIKey: ALQXQTHPQODYMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 529.23, ALogP -0.64, HBA 12, HBD 7, PSA 269.64, QED 0.17
Compound (SMILES): Cn1cnc2cc(-c3ccnc4[nH]ccc34)ccc21
InChIKey: BXUDHSVEFBUYPF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 248.29, ALogP 3.12, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CCCC(C)(C)C(=O)NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1
InChIKey: DEGUDXJXTJSIFF-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.51, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): Cn1ccc2cc(N)ccc21
InChIKey: PGTSGPCXPIFQEL-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 1312000 nM (pChEMBL 2.880000114440918)
Descriptors: MW 146.19, ALogP 1.76, HBA 2, HBD 1, PSA 30.95, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: FNEGRPYNMCMCTH-FOCLMDBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.64, ALogP 5.64, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): COc1ccccc1NC(=S)NNC(=O)c1ccc2[nH]cc(C(c3ccc(C)cc3)c3c[nH]c4ccc(C(=O)NNC(=S)Nc5ccccc5OC)cc34)c2c1
InChIKey: ICNRQFLODJMZJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 782.95, ALogP 7.42, HBA 6, HBD 8, PSA 156.36, QED 0.05
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC2CC2)CC2CC2)cc1
InChIKey: UJSYUVDJYGXNBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.59, ALogP 6.63, HBA 3, HBD 3, PSA 81.67, QED 0.33
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.44, ALogP 5.54, HBA 4, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cccc(O)c2)CC1C1CC1
InChIKey: YRXSGADWHOCKQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.54, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: HPZWGIGIINAFKI-VVFVXTANSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)Cc1cccc(C(=O)O)c1)NO
InChIKey: KHSBLMDTVROJFV-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 358.35, ALogP 1.59, HBA 5, HBD 4, PSA 127.17, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: PPMGQKPLWLJIOW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.55, ALogP 4.2, HBA 6, HBD 1, PSA 62.53, QED 0.47
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CC(O)c1ccc(F)cc1
InChIKey: KWTHSCVNAKPOGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 307.71, ALogP 3.12, HBA 4, HBD 1, PSA 55.37, QED 0.81
Compound (SMILES): CN1CCN(c2nc(NCc3nc4cc(F)c(F)cc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: HTHDTOPDKQYAIA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): O=C1C2CC2CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: LFXGXBRXYSLKHQ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.4, ALogP 3.3, HBA 3, HBD 1, PSA 45.47, QED 0.77
Compound (SMILES): O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O
InChIKey: NYFQDUPIZKZQAX-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 24.5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522, ALogP 3.93, HBA 5, HBD 2, PSA 99.18, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5cccc(O)c5)cnc4cn3)cc2)CC1
InChIKey: NTKMBZXHYFBSOK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): CO[C@@H]1CNC[C@H](OCC2CCC(F)(F)CC2)[C@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-CUYJMHBOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N[C@H]2C/C=C/CCCO[C@H]3CCN(C3)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: ZVRJNRSAPAFLHW-BYJQMRIBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.67, ALogP 1.77, HBA 8, HBD 3, PSA 159.94, QED 0.34
Compound (SMILES): CCC1(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1.[Na+]
InChIKey: LSFQRCABQFHJEZ-FIGVUBRSSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 606.74, ALogP 1.52, HBA 9, HBD 5, PSA 200.67, QED 0.21
Compound (SMILES): CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3
InChIKey: BYQBSAAYFYAJTE-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 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 240.3, ALogP 2.98, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)c(Cl)ccc12
InChIKey: GSJHUYJUDFSUJI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1
InChIKey: CATXMGHCDKCVDR-OQLLNIDSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.44, ALogP 3.49, HBA 6, HBD 1, PSA 94.54, QED 0.62
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIKey: KTBKRHUBYKAUFQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1=O
InChIKey: VCLBBDAIKKHTIS-LWAJAQLZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 599.6, ALogP 1.77, HBA 12, HBD 4, PSA 186.54, QED 0.22
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C)cc1
InChIKey: MQIXEEQLFJEKSG-TZIWHRDSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 2.67, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCNc3n[nH]c(=S)s3)cc2)n1
InChIKey: LFDDGWWNWANBSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.55, ALogP 2.89, HBA 9, HBD 4, PSA 124.69, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)cc1
InChIKey: BRLCVKYPAQNQIC-MRCUWXFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5630.7 nM (pChEMBL 5.25)
Descriptors: MW 490.57, ALogP 3.14, HBA 6, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: KDHDRYIAGFWGHH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 264.34, ALogP 2.13, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(CCCCCc1ccc(O)c(Cl)c1)N1CCOC1=O
InChIKey: QPBCQDKXUYDBES-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.76, ALogP 3.13, HBA 4, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: VSRQIONFRPRLGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: YZYOYEMLXSJJQH-UZNZLNSGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.48, ALogP 5.01, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N(C)C)cc2OC)cc1OC
InChIKey: ILNCTOPCXSAVKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 343.42, ALogP 3.76, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): O=C1COC2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC(N3CCCC3)C2N1
InChIKey: NRIIKTBFHPWWEY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.32, ALogP 1.73, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2ccccc2N1Cc1ccc(F)cc1
InChIKey: ZJLYKSWVZKNQMT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.42, ALogP 5.65, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cnccc12
InChIKey: QNEBDVIEOYBRAB-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.4, HBA 6, HBD 2, PSA 101.9, QED 0.47
Compound (SMILES): CN(C)[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: HNGADHXSGSNWGU-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.06, ALogP 5.68, HBA 6, HBD 1, PSA 71.53, QED 0.4
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: YLSHDLCSANAKPH-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 443.53, ALogP 5.02, HBA 3, HBD 4, PSA 93.66, QED 0.17
Compound (SMILES): CNC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: OVCWHIGLOHLLLW-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 364.83, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.88
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C)C4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RDPYODVIYQQQFZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.68, ALogP 5.57, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): Cl.NCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: OQPRLHHTEJYUSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 3.74, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(OC)cc1
InChIKey: YUBVIFPCNJUNOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 55050 nM (pChEMBL 4.260000228881836)
Descriptors: MW 363.41, ALogP 3.32, HBA 5, HBD 0, PSA 51.91, QED 0.45
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CC1)CC2
InChIKey: QJMWONYCPYAZIZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.34, ALogP 2.02, HBA 3, HBD 1, PSA 62.54, QED 0.94
Compound (SMILES): Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)Nc4ccccc4C)c(C(C)C)cc3CC[C@@H]12
InChIKey: GZXCOTIIWVSSDZ-ULBMYSQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(Nc1ccc(-c2nn(C3CCC(C(=O)O)CC3)c3ccncc23)cc1)c1ccccc1
InChIKey: POONEVBKDCETSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Assay: Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 μM peptide substrate were incubated in a reaction buffer compose of Hepes 50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Eμ-labeled antibody and XL-665 in 1ÃDetection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVisionÂ® Multilabel Reader, Perkin Elmer) with an excitation wavelength (λEx) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 5.17, HBA 5, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: KEVLYHDLTIKZOB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.65, ALogP 7.38, HBA 4, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: XLRGWOQAKMIFSL-QEMZJVQQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 547.66, ALogP 6.24, HBA 7, HBD 3, PSA 115.29, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: SAZFYDGTKYSHEG-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 644.65, ALogP 4.05, HBA 6, HBD 1, PSA 116.75, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1C(C)C)C(C)C
InChIKey: KQZVAZQBTCAOFN-NCDLOLNQSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 832.1, ALogP 3.99, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3)ccc21
InChIKey: FHULOFWVDUKGSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 75810 nM (pChEMBL 4.119999885559082)
Descriptors: MW 461.54, ALogP 4.02, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: ZBEAQAWGAOVDQA-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 515.62, ALogP 3.39, HBA 6, HBD 2, PSA 102.81, QED 0.55