lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccoc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: BYVJWTIMUGEKIN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)cc1
InChIKey: AOGNXLLKMCJHMU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C125S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IXVUWFHZNCLEHV-HMMYKYKNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CC1(C)CN2C(CS/C(=N/[C@H]3CC[C@H](NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: UVUMYEWTXUMGPF-SQGBCOJXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of 1,4-bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene by NanoBRET assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 967.1
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: HSRPPABOWUCHNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19 mutant (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.62, ALogP 4.56, HBA 8, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
InChIKey: MKVJEWXMOVKCHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using poly(Glu-Tyr) as substrate at 4:1 ratio in presence of ATP incubated for 60 mins by ELISA analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.37, ALogP 2.49, HBA 8, HBD 3, PSA 131.84, QED 0.44
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZLTUDYFBGBMDX-RCCKNPSSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CSKWWVYJAXDCIP-MWFZDGHISA-N
Target: Protein disulfide-isomerase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13667
Assay: Inhibition of human recombinant ERp72 assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.44, ALogP 0.75, HBA 13, HBD 1, PSA 178.03, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nccs1
InChIKey: SYYLZHIZBPBFPL-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-GWUUAYQLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: HJFUVWHFUJMBIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJMAMZFVLABRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1nc(ccc1C)N2
InChIKey: RSFIBERVIFTCJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.11, HBA 9, HBD 3, PSA 115.22, QED 0.39
Compound (SMILES): CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: NXKHBOYGWSQPCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.35, ALogP 1.58, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): O[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells assessed as inhibition of D2HG production incubated for 3 days by UHPL HRMS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-NVXWUHKLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)oc4c3)oc12
InChIKey: QJQGXSIIXMKXJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.84, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: FTUXEEBDSSIQPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed as Nb33 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(C)noc4c3)oc12
InChIKey: HMEQJDULYLZBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cn[nH]c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: JFSJERWBWSRHJA-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.59, ALogP 3.35, HBA 8, HBD 2, PSA 97.69, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: HUSLICSGYCKUIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 330.15
Compound (SMILES): COCc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: GTXKSTKFOCDTPI-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human T-blast cells assessed as reduction in IL-2 induced STAT5 phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.51, ALogP 3.04, HBA 8, HBD 1, PSA 96.73, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccnc4ccccc34)cn2)s1
InChIKey: MGBZVKFQSSXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA1X assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.45, ALogP 3.67, HBA 5, HBD 1, PSA 85.94, QED 0.6
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: MSFIPWKDPOSQLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.32, HBA 5, HBD 1, PSA 67.45, QED 0.74
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WAAWFZAMZGNKQF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.01% Triton X-100, 2% DMSO by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCC(F)(F)F)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: VZHMZJYVSCWQIX-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.58, ALogP 5.22, HBA 7, HBD 1, PSA 113.6, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: BSRRATHPYWJBJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 505.68, ALogP 4.61, HBA 6, HBD 2, PSA 65.04, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1)C(=O)NCc1cccnc1
InChIKey: SOAYYWKJGVKGEN-GOTSBHOMSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of TEV cleavable N-terminal His6-tagged truncated Legionella pneumophila MIP (77 to 213 residues) expressed in Escherichia coli BL21 gold (DE3) cells using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate by chymotrypsin based coupled assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 504.63, ALogP 2.75, HBA 5, HBD 2, PSA 108.47, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2CC)nc2c1c(C)nn2-c1ccccc1
InChIKey: WUIRHTFZNVIAHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.5, ALogP 4.09, HBA 6, HBD 0, PSA 68.84, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)ccc1OC
InChIKey: QXNAMODSZDFGKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.47, ALogP 3.73, HBA 8, HBD 2, PSA 126.18, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OETZVLILMHLZTG-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 574.95, ALogP 4.52, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): CCCCNc1nc(N)nc2c(C3CC3)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: SQAIWYNAOAJUTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.59, ALogP 3.42, HBA 9, HBD 3, PSA 115.8, QED 0.42
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: GNCVTHLRVNSSBF-LSQMVHIFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.72, ALogP 2.64, HBA 6, HBD 3, PSA 130.83, QED 0.28
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: YWUCEUICJFTKSJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by FRET assay
Measurement: IC50 = 5816 nM (pChEMBL 5.239999771118164)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): O=C1NC(NC2C3CC4CC(C3)CC2C4)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GEJSQZULGDKBQV-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.5, ALogP 3.54, HBA 5, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4scnc4c3)oc12
InChIKey: CXIWPRAOWYSIRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 396.51, ALogP 5.39, HBA 6, HBD 1, PSA 56.52, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DMHUURDTAWQEKB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using HDAC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.35, ALogP 5.06, HBA 5, HBD 5, PSA 142, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-RFCCKVQESA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Agonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of ICAM-1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: UITNGRDMCGDKRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incubated for 4 hrs by biosensor assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.63, ALogP 5.8, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZWNZXBQQZDZJGU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma 2 receptor assessed as inhibition constant by radioligand displacement assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.54, ALogP 7.75, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Brc1cc(Br)cc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2Br)c1
InChIKey: NQCDLMAVINKETD-PZJWPPBQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.14, ALogP 6.39, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CNC5)cc3OC)c12
InChIKey: DDPPXVBBVJBZOG-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 494.64, ALogP 3.07, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-YADHBBJMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: UGAJHTSPHACTLO-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by FRET assay
Measurement: IC50 = 6379 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OSGOJLTZPOYRFX-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1
InChIKey: ZGBAGWYVESAQAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 300.39, ALogP 2.64, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): Cc1cc([C@H]2CN(c3cc(F)c4c(N)nncc4c3)CCN2c2cccc(F)c2)no1
InChIKey: HXAFDSAENALNGM-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using L5-FAM/QXLTM 520 thrombin as substrate pretreated with compound followed by substrate addition incubated for 60 mins by multilabel plate reader method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 3.85, HBA 7, HBD 1, PSA 84.31, QED 0.54
Compound (SMILES): CCOC(=O)CCc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: ALHCHCZKMLGTHT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincubated for 30 mins followed by IL-15 stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RYWACTNAXCMTTN-GHXNOFRVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: UJHITBMWYDKLJI-VAWYXSNFSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfected in HEK293T cells cotransfected with pFR-Luc-NBRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.31, ALogP 4.11, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-QVRIRJLUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate by radiometric assay
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-VMNIFKSYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3[nH]ccc3c2)cc1.[I-]
InChIKey: RFRUVFHOSKWMLH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: WKXYVRVPZHUFLW-LSCVHKIXSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: CTWUXLPDTJVXKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIKey: UAAJSGJPVLEYEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.54, ALogP 3.14, HBA 8, HBD 3, PSA 102.91, QED 0.49
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: UGNYHTRDBISTGJ-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: JSNQJZJCKAFSHT-XHTGAUGHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1746.47
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7006 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: CVBCVVCMLWNQKF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: QKVOBTHWPHZLET-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by FRET assay
Measurement: IC50 = 5211 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-RWAHBOCMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-CXQPBAHBSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BBJLZNHEYIHTCB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor membrane measured after 2 hrs by Microscint-O scintillation counting analysis
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WQRPONOBJRBTQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING signalling pathway in human THP1-Dual cells assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-luc assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: YZVUKHONWGMHLA-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.69, ALogP 4.85, HBA 8, HBD 2, PSA 133.71, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-ILYVXUQDSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.42
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C131S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: HSRPPABOWUCHNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR LTb mutant (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.62, ALogP 4.56, HBA 8, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
InChIKey: MKVJEWXMOVKCHS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.37, ALogP 2.49, HBA 8, HBD 3, PSA 131.84, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nccs1
InChIKey: SYYLZHIZBPBFPL-JTQLQIEISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: HJFUVWHFUJMBIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1nc(ccc1C)N2
InChIKey: RSFIBERVIFTCJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.11, HBA 9, HBD 3, PSA 115.22, QED 0.39
Compound (SMILES): CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: NXKHBOYGWSQPCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Tight binding inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.35, ALogP 1.58, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-NVXWUHKLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)oc4c3)oc12
InChIKey: QJQGXSIIXMKXJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 407.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.84, QED 0.3
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed as Nb33 recruitment using coelenterazine as substrate incubated for 40 mins by BRET assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of recombinant human MGAT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(C)noc4c3)oc12
InChIKey: HMEQJDULYLZBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: HUSLICSGYCKUIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.15
Compound (SMILES): COCc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: GTXKSTKFOCDTPI-DEOSSOPVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in STAT4 phosphorylation preincubated for 30 mins followed by human IL-23 stimulation and measured after 20 mins by flow cytometry
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.51, ALogP 3.04, HBA 8, HBD 1, PSA 96.73, QED 0.59
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5378 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: WAAWFZAMZGNKQF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.02% Triton X-100, 2% DMSO by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44