lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(nc(C4CC4)nc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
InChIKey: KDPDTBWBSJYOIF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.82, ALogP 3.77, HBA 6, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): CCc1ccc(Cn2c(NCc3ccco3)nc3cc(CC)ccc32)cc1
InChIKey: PALNGWWASYGRMM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.47, ALogP 5.41, HBA 4, HBD 1, PSA 42.99, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4cnn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: DBUQRGKCNCPQMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 536.66, ALogP 4.5, HBA 8, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccc(N(C)C)cc1
InChIKey: HAYBCDBQKWMDOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.61, ALogP 4.76, HBA 6, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): CN1[C@H](CO)Cc2ccc(Cl)cc2[C@@H]1c1ccccc1
InChIKey: HWNWJXKQILUDPJ-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 287.79, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LFHIIRYLQNMSCR-KCWPFWIISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.68, ALogP 3.67, HBA 9, HBD 2, PSA 111.55, QED 0.46
Compound (SMILES): O=C(CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(N2CCC(Nc3nnc(NC(=O)Cc4ccccn4)s3)CC2)nn1
InChIKey: ZVSWQOHFTHOBRW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 18.31 nM (pChEMBL 7.739999771118164)
Descriptors: MW 692.73, ALogP 4.22, HBA 13, HBD 3, PSA 168.63, QED 0.17
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1)C1CC1
InChIKey: WXLDRYNTEQUKFN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.44, ALogP 4.15, HBA 9, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): CC1(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CCNCC1
InChIKey: OZGYPGKEBOFBFZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 17101 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CN(Cc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1)C1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: UJHGPNJALICILL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate by enzymatic assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 573.4, ALogP 3.92, HBA 9, HBD 0, PSA 111.46, QED 0.43
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3conc3C)C2=O)cc(OC)c1
InChIKey: YFBKQFHRTNARGY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 487.56, ALogP 3.53, HBA 8, HBD 1, PSA 98.51, QED 0.43
Compound (SMILES): O=C(/C=C/C1C(=O)OC2CC(OC(=O)c3ccc(-c4ccccc4)cc3)CC21)COc1ccc(Cl)cc1
InChIKey: YKPQBWSSTKLRKQ-NTCAYCPXSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin) assessed as reduction in deSUMOylation of RanGAP1-SUMO2 using RanGAP1-SUMO2 as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by coomassie brilliant blue staining based SDS-PAGE analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.98, ALogP 5.69, HBA 6, HBD 0, PSA 78.9, QED 0.28
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc2ccccc2c1
InChIKey: QTZCOZFWLFPLMG-PGMHBOJBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.47, ALogP 6.12, HBA 4, HBD 2, PSA 82.35, QED 0.29
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: QFKBVIBMZZWYQU-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 506.65, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): O=C1CC(c2ccc(OC(=O)N3CCOCC3)cc2)Oc2cc(OC(=O)N3CCOCC3)cc(O)c21
InChIKey: OFNAXFXDUDLZDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.49, ALogP 2.76, HBA 9, HBD 1, PSA 124.07, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: RKEKDZVSYAMAJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 409.43, ALogP 3.36, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=C1c2ccccc2CN1C(c1nc(=O)c2ccccc2[nH]1)c1cc(F)ccc1O
InChIKey: SDRVSRIKUIYXKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.4, ALogP 3.51, HBA 4, HBD 2, PSA 86.29, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(N4CCOCC4)c3)nc3ncsc23)[C@H]2C=C[C@@H]1C2
InChIKey: CJEYJRMDRWSNJQ-XLQHLMKVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.56, ALogP 2.89, HBA 9, HBD 3, PSA 118.29, QED 0.46
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2n1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QESLUAQYSARTNW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 30 mins by indophenol reagent based UV-vis spectrophotometer
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.31, ALogP 3.58, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2CC2CCC2)cc1
InChIKey: KKBZBJGKDDIOHU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.36, ALogP 2.94, HBA 4, HBD 2, PSA 84.22, QED 0.89
Compound (SMILES): C[C@H](C(=O)NCc1ccccc1)N1C(=O)CCC1=O
InChIKey: XVSYJYYNUSOPAQ-SNVBAGLBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 transfected in COS7 cells assessed as glutamate uptake
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 260.29, ALogP 0.84, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c2ccccc2n1
InChIKey: XHWBBCWZZNNRJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 239.25, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2NCCO
InChIKey: FOTSDVMIJUJBRJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.57, ALogP 5.28, HBA 6, HBD 3, PSA 92.71, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccc(F)cc5)C4)c23)CC1
InChIKey: UVGYPJVIDGSKCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.53, ALogP 2.84, HBA 6, HBD 2, PSA 103.45, QED 0.51
Compound (SMILES): CC#CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIKey: RCDUUCGXYYTEAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 533.68, ALogP 5.58, HBA 4, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-YUDQIZAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cn1
InChIKey: DBWUUVVUXKTOAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.83, ALogP 5.27, HBA 6, HBD 1, PSA 111.16, QED 0.35
Compound (SMILES): Clc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
InChIKey: JCYHPJZGXNZECI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 33060 nM (pChEMBL 4.480000019073486)
Descriptors: MW 391.9, ALogP 5.48, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): O=CN1[C@H](C(=O)Oc2ccccc2Cl)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: XGEFABNOSYKHMX-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.88, ALogP 3.43, HBA 7, HBD 4, PSA 127.53, QED 0.19
Compound (SMILES): Cl.O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)c(F)c1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIKey: DFLWBXKVOIYRMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 556.48, ALogP 7.96, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): COCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: CWCFOUNNQGPDKI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 270.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.4, ALogP 2.57, HBA 7, HBD 3, PSA 127.21, QED 0.46
Compound (SMILES): Cc1cc(CNCCO)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: ICHVWRKGAOXQDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki <= 100 nM (pChEMBL 7)
Descriptors: MW 380.43, ALogP 2.55, HBA 6, HBD 3, PSA 91.65, QED 0.45
Compound (SMILES): Cc1cc(Cl)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N4CC(OC5CC5)C4)CC2)O3)c(=O)[nH]1
InChIKey: VCUBOIQTKFYDJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 576.52, ALogP 5.14, HBA 6, HBD 2, PSA 92.89, QED 0.47
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QDEIECVRXWSBDL-NTEUORMPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 460.8, ALogP 5.86, HBA 4, HBD 2, PSA 103.33, QED 0.37
Compound (SMILES): Nc1nc(-c2ccco2)c2cc(Br)ccc2n1
InChIKey: XDIROSBRBKJBMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.12, ALogP 3.23, HBA 4, HBD 1, PSA 64.94, QED 0.75
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DBKURSLDNAKNLU-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.79, ALogP 3.63, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: VEXHIKACNJITSS-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.56, ALogP 0.43, HBA 10, HBD 5, PSA 193.25, QED 0.17
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12
InChIKey: SPXJUIUQOLDKNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: IWRRLINMFXHEBN-MLBVKCQFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 530.07, ALogP 6.19, HBA 7, HBD 1, PSA 77.99, QED 0.29
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCCC4)nc3)C[C@H]2C)n1
InChIKey: DOGPUYUYHRIAAX-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 535.6, ALogP 3.16, HBA 10, HBD 0, PSA 96.17, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc3c2cnn3C)cc1
InChIKey: JKEQAIAJPIFRCV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.31, ALogP 4.49, HBA 7, HBD 3, PSA 105.99, QED 0.3
Compound (SMILES): O=C(NCCc1cccc(F)c1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: PJQCALXVECZSTC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 46320 nM (pChEMBL 4.329999923706055)
Descriptors: MW 421.86, ALogP 4.15, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LHDULLZLPKIFOF-MDKUUQCZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 972.2, ALogP -0.89, HBA 14, HBD 11, PSA 306.38, QED 0.12
Compound (SMILES): c1cncc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: FPGAMDGKDCQFNH-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 303.32, ALogP 3.89, HBA 5, HBD 2, PSA 75.72, QED 0.6
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: VRGFZOXHCPIFTF-WLNXWIOISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.7, ALogP 2.53, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: UZDCSGURJIPTEA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.28, ALogP 4.78, HBA 7, HBD 1, PSA 131.23, QED 0.42
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIKey: SGUWSJVKVPNXAI-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COc1nc(-c2cc(C)c(N[C@@H](C)c3cc(F)c(F)c(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: AWXWBOLYIDMHCI-AWEZNQCLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) secretion
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.46, ALogP 4.94, HBA 7, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C)(C(=O)NCC(F)(F)F)C1
InChIKey: LUYJDCJUSBGCTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5024 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H]4C2)cc1
InChIKey: YLBHJBBTUJVMCK-YFVAEKQCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.48, ALogP 2.89, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: DRNPXCOTCYRPEY-AAVRWANBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2ccccc12
InChIKey: TXMOMLZSKVGPJC-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.41, ALogP 2.42, HBA 9, HBD 3, PSA 144.35, QED 0.5
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(OP(=O)(O)O)c2)cc1
InChIKey: YPMVMBQADLENPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 405.43, ALogP 5.31, HBA 3, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCCc1cccc2cc(/C=C/c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: HGGJDJZDXCZGEL-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 572.68, ALogP 7.38, HBA 4, HBD 1, PSA 48.47, QED 0.24
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of PIP5Kalpha (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Cc2ccccc21)OC1=Cc2ccccc2Cc2ccccc21.[Na+]
InChIKey: NBZLLEQMCDSCRO-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 478.48, ALogP 7.33, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(C#CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KZMUVACFBUHHDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 541.63, ALogP 5.42, HBA 8, HBD 2, PSA 112.77, QED 0.17
Compound (SMILES): CNCc1nc(C2(C)CC2)cc2c1CN(c1cccc(N3C(=O)OC[C@@H]3C)n1)C2=O
InChIKey: ZOYAGYCUGBXRJM-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylation by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.47, ALogP 2.75, HBA 6, HBD 1, PSA 87.66, QED 0.82
Compound (SMILES): CC(C)(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccc(F)cc1)CC(O)CC(=O)[O-].[Na+]
InChIKey: FXRQRTFWNGVLOO-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.71, ALogP 3.99, HBA 8, HBD 2, PSA 124.68, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WBLGSVGWIQDDHC-ZERKYRJWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 758.92, ALogP 0.82, HBA 9, HBD 7, PSA 212.42, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-DKKDMOBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human ADAM10 using (biotin-SPLAQAVRSSSRTP(3H)S-NH2) as a substrate by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(OCCOCCOCCOCCOCCOCCOCC(=O)O)c4)sc4c3CCC(C)(C)C4)cc2C)cc1
InChIKey: KVOGGYYZERSRJF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 919.1, ALogP 7.21, HBA 13, HBD 3, PSA 186.41, QED 0.04
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3ccc(O)cc3)c2)cc1
InChIKey: NCLJKNLYEQNEIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.44, ALogP 3.67, HBA 7, HBD 3, PSA 109.5, QED 0.44
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(C#N)c4)c(F)c3)c2=O)n[nH]c1=O
InChIKey: WUTYNWVTQSTGQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): O=C(CCCCCNC(=O)c1cccc2cc3ccccc3nc12)NO
InChIKey: IQSOIKNMFKWXSR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged recombinant human HDAC6 expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.41, ALogP 3.18, HBA 4, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIKey: JLFCUKAPURTRAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 585.63, ALogP 3.81, HBA 7, HBD 3, PSA 110.76, QED 0.29
Compound (SMILES): CCC(=O)N1CCC[C@@H](N2CC(c3cccc(F)c3Cl)=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RBZJHBAPOKJZFW-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 618.2, ALogP 6.22, HBA 7, HBD 1, PSA 67.84, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3ccc(F)cc3)cc2)cc1OC.[Br-]
InChIKey: GTNZQLOSWVNPEP-AAGWESIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE preincubated for 6 mins followed by substrate addition using acetylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3C(=O)CC3c3cccc(Cl)c3)CC2)cc1
InChIKey: QUZUWQSKIBQGSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.93, ALogP 3.11, HBA 4, HBD 3, PSA 101.98, QED 0.37
Compound (SMILES): CCc1c(-c2csc(CN3CCC(N)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: XYCAHFXOGWMTBZ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 346.5, ALogP 3.13, HBA 5, HBD 2, PSA 75.01, QED 0.82
Compound (SMILES): Cn1c(N/N=C/c2cccc(Cl)c2Cl)nc2ccccc2c1=O
InChIKey: XJBWMPUXHQBNHR-DJKKODMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated in dark for 90 mins by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.21, ALogP 3.69, HBA 5, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: CYMJCVZONIXLKV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.44, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Br)c1
InChIKey: QEZWCFLEOPIAKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.32, ALogP 6.87, HBA 6, HBD 2, PSA 62.73, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: WTBXXYAFTDZJBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 464.39, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCCC#N)C1
InChIKey: OSYOIRNMSTXJRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(C3CCOC3)CC2=O)c(F)c1
InChIKey: QWKWZBVMDZBSKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.54, ALogP 1.74, HBA 7, HBD 0, PSA 88.1, QED 0.5
Compound (SMILES): CCCCN(CCC1CCCCCC1)CCC1CCc2ccccc21
InChIKey: FAUOWXRWVHDOGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 341.58, ALogP 6.57, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)nc3)n2)c1Cl
InChIKey: LFFMUTDOMVUDHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 555.43, ALogP 4.98, HBA 11, HBD 2, PSA 119.44, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: RWXNXIWADJCZKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 26.94 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.41, ALogP 2.45, HBA 6, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): C#Cc1cncc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: GOLRLQJHBWIZNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: TWMUCEFSQRKSOZ-WKSNTLBMSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 815.21, ALogP 9.29, HBA 10, HBD 3, PSA 157.33, QED 0.03
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc(Cl)cc2)COC12C=CC(=O)C=C2
InChIKey: ZJDDEKMDCMZGPE-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.83, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): NC(=O)c1ccc(OCCC(=O)NC[C@H](NC(=O)CCCc2nc(-c3ccncc3)no2)C(N)=O)cc1
InChIKey: IUMGZLKNWSKVAS-SFHVURJKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of biotinylated recombinant human PARP12 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 509.52, ALogP 0.11, HBA 9, HBD 4, PSA 205.42, QED 0.23
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4ccccc4)ncnc32)C[C@@H]1O
InChIKey: FRVKNLCUOXIYII-ZNMIVQPWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.49, ALogP 0.41, HBA 10, HBD 3, PSA 158.14, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C\c4cnc5ccccc5c4N4CCCC4)c3)cc2C(F)(F)F)CC1
InChIKey: GHDWTZHSNPEKEJ-QXMHVHEDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 599.7, ALogP 7.02, HBA 5, HBD 1, PSA 51.71, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIKey: BMTLWMDBGAZZNL-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 31.63 nM (pChEMBL 7.5)
Descriptors: MW 367.45, ALogP 5.32, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1
InChIKey: BLIJXOOIHRSQRB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length human AR stably expressed in human HEK293 cells assessed as luciferase activity incubated for 24 hrs by microplate luminometer luciferase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): COc1cncc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIKey: QXULXBUICMCOKS-PRRVXOGTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 914.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.64, ALogP 5.63, HBA 5, HBD 1, PSA 77, QED 0.57
Compound (SMILES): O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@H]1CNCc1ccccc1
InChIKey: ZUWKRYJSHNVYBR-ZNWNOEGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 545.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.58, ALogP 4.26, HBA 3, HBD 3, PSA 51.29, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AYVXZJJETFDCMM-YOHOSCLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1024.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCCCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: CCIQWYMPJOCCTF-UFYCRDLUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 desuccinylase activity (unknown origin) using succinyl-lysine as substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 670.84, ALogP -1.84, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): Cc1ccc(CN2CCC(CCNC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: YIXAPQSGHLMLCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 509.65, ALogP 5.41, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): NC(=O)c1cc[n+](C/C=C/C[n+]2cc(F)c(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: MDCWPRIOGSXASO-SEPHDYHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 334.33, ALogP 0.7, HBA 3, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): CCN(CC)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)n3)cc2)CC1
InChIKey: OAKNPZKWHXRAQQ-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.66, ALogP 3.07, HBA 7, HBD 3, PSA 107.61, QED 0.53
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: IWYXYTMAVRWJEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1nc2c(N3CC(C)(C)c4ccccc43)ncnc2s1
InChIKey: LVSWSCZOVNFBCZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.55, ALogP 3.2, HBA 7, HBD 1, PSA 74.25, QED 0.63
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc(C(F)(F)F)cc2)COC12C=CC(=O)C=C2
InChIKey: WZUYDDWRTYYYCT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.38, ALogP 3.52, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: VWVRMSVKZHMBQU-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 471.48, ALogP 3.63, HBA 6, HBD 6, PSA 171.04, QED 0.21