lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: BDUTVAUZEJTJBK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.36, ALogP 5.19, HBA 3, HBD 2, PSA 73.8, QED 0.54
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: XGVHTLPPMCXPGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.26, ALogP 2.24, HBA 5, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIKey: SJVAITNWGSDKNM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: VMGLHACLWFOJMH-XLIONFOSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 568.96, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: QDFRLPNRNYUOHR-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1
InChIKey: ODVNIPWOIOANKD-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 999.14, ALogP 3.98, HBA 10, HBD 9, PSA 338.5, QED 0.02
Compound (SMILES): Cc1cccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c1
InChIKey: MJAOBFDYXAEUOP-GASCZTMLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 321.43, ALogP 3.43, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
InChIKey: IEGWXZPIWMLBRP-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 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 508.55, ALogP 4.82, HBA 6, HBD 0, PSA 68.84, QED 0.37
Compound (SMILES): CCCc1nc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1
InChIKey: BFEDDILOHSOJLA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 623.72, ALogP 6.49, HBA 9, HBD 1, PSA 116.07, QED 0.19
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CVQCXZLBLLNPCB-ZDUSSCGKSA-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.51, ALogP 2.93, HBA 6, HBD 2, PSA 105.62, QED 0.65
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: ALQDGYVZZVYOGY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 5671 nM (pChEMBL 5.25)
Descriptors: MW 350.43, ALogP 1.71, HBA 5, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(Br)(Br)[C@H]2[S+]1[O-]
InChIKey: JXEUENXIFMCCAS-QNDFEYHSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.16, ALogP 2.2, HBA 6, HBD 0, PSA 112.81, QED 0.15
Compound (SMILES): COc1ccc2nc3cc(N)ccc3c(N(C)CCCN(C)c3ccncc3)c2c1
InChIKey: JZGMFRKSDLXXKV-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS (unknown origin) incubated for 1 hr by Typhoon imaging system analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.51, ALogP 4.34, HBA 6, HBD 1, PSA 67.51, QED 0.37
Compound (SMILES): C#CCCCCNC(=O)CCCCCn1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21
InChIKey: IBURXUVXTSPYQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant ERK2 expressed in Escherichia coli DH5alpha incubated for 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.64, ALogP 4.87, HBA 8, HBD 2, PSA 116.02, QED 0.18
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIKey: NQHZXTJSTCDDNV-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.51, ALogP 4.7, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): CC(C)(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: JGKSPJPXWGMPCK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.38, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2cc(F)c(C3CCNCC3)c(F)c12
InChIKey: AFETVRWREHOYTD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.43, ALogP 4.85, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(Cl)c(Cl)cc1-n1c(O)nnc1Sc1ccc(C(F)(F)F)cn1
InChIKey: AKILCIXCGXREKT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.31, ALogP 6.14, HBA 6, HBD 1, PSA 63.83, QED 0.51
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(F)c12)[C@H]1CCCN1
InChIKey: ADTCECGWXGSQEV-YFIIOVPSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 218.27, ALogP 2.6, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4C[C@@H]5CCC[C@@H](C5)C4)nc23)cc1Cl
InChIKey: NGJLIUAVUBZXSF-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5HT2B expressed in human HEK293 cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 451.4, ALogP 7.85, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: FWEPPWMSKQUMQB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N(C)CCN(C)C
InChIKey: PGIZGLPYTTWZCW-UGESXGAOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 519, ALogP 1.9, HBA 10, HBD 3, PSA 121.31, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(N4CCNCC4)ccc32)cc1
InChIKey: GWVJZQXHWLXMBP-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.47, ALogP 3.53, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccc(Cl)cc4)nn3)c3c(N)ncnc32)C1
InChIKey: CMANNQPDHAOCLO-MRXNPFEDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 preincubated for 2 hrs in presence of ATP measured after 17 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.94, ALogP 3.46, HBA 9, HBD 1, PSA 120.64, QED 0.39
Compound (SMILES): Cc1ncccc1-c1sc(NCc2c(F)ccc3c2CCO3)nc1C
InChIKey: CDFSFPATWOKGHB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.44, ALogP 4.51, HBA 5, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccncc2)c1
InChIKey: QHTQRAWEYOBHEQ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.51, ALogP 7.17, HBA 7, HBD 2, PSA 75.62, QED 0.26
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccccc3)c2)c2c(=O)[nH]cnc21
InChIKey: AVLKQLNCKFMMQM-LDADJPATSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.49, ALogP 4.09, HBA 6, HBD 2, PSA 116.46, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: JEWGYZBAOHPFGU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.37, ALogP 5.14, HBA 3, HBD 0, PSA 52.98, QED 0.52
Compound (SMILES): Cc1cc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)ccc1O[C@@H](C)c1ccccc1
InChIKey: JZOQZANGQSUEIM-SFHVURJKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.52, ALogP 5.45, HBA 4, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GYZIOKPKEKHUFP-KLOUBDIISA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1427.79
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncc2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: TWTOVZQZCNMAGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 550.67, ALogP 5.03, HBA 9, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(N)c1
InChIKey: HDCYFIQLCKETSU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) expressed in human HEK293 cells
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 3.62, HBA 4, HBD 2, PSA 67.59, QED 0.62
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)NS(C)(=O)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NYEREZCHUUNXJH-BPAPBCFSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 662.98, ALogP 6.63, HBA 6, HBD 2, PSA 118.64, QED 0.28
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: XBAQBLXKXIFLAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 581.96, ALogP 5.7, HBA 7, HBD 2, PSA 126.66, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: JWKMYCQSTYOSPG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.27, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CC[C@@H](NC(=O)C4CC4)C3)n[nH]2)cc1
InChIKey: HJQFIAYQGLOHFA-OAHLLOKOSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.41, ALogP 2.13, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): COC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1.Cl
InChIKey: WYLOGNNENNSCNO-BOXHHOBZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.44, ALogP 3.57, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): O=c1cc(Cn2c[n+](CCCCn3c[n+](Cc4cc(=O)oc5cc(O)ccc45)c4ccccc43)c3ccccc32)c2ccc(O)cc2o1.[Cl-].[Cl-]
InChIKey: ATCDGMIKGRRXAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped flow CO2 hydrase assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 640.7, ALogP 5.37, HBA 8, HBD 2, PSA 118.5, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(Nc4[nH]nc5ncccc45)c2c1)CCCC3
InChIKey: CEOCITIVLDEXBN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 360.38, ALogP 4.04, HBA 6, HBD 2, PSA 109.63, QED 0.42
Compound (SMILES): N#Cc1cn([C@H]2O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: XLTWYAYAFLGUEQ-HGNGLJKMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.44, ALogP -0.96, HBA 11, HBD 5, PSA 193.53, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIKey: GRVQZENLMAIFEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha receptor degradation in human MCF7 cells incubated for 4 hrs by in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 508.46, ALogP 8.05, HBA 2, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): Cc1c(C(C#N)c2ccc(F)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: HPFZHSNPQXYUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 14266 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 3.37, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: FRDRWYZOFZDRSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](C(C)C)N2
InChIKey: FVDDMUCFJWZERA-LPTQZCDUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.48, ALogP 4.75, HBA 4, HBD 2, PSA 59.59, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: USTBPBLWWNOSID-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.89, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): CN(C)CCOc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)c1
InChIKey: DIPURTWBAPAIJP-JHOUSYSJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 691.88, ALogP 6.92, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2OC(F)F)cc1
InChIKey: UFXCXZNCNUOCGY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.33, ALogP 1.22, HBA 6, HBD 2, PSA 110.52, QED 0.77
Compound (SMILES): CN[C@H]1Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIKey: YYBWAJOQMWLIAV-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 1.13, HBA 7, HBD 4, PSA 121.03, QED 0.42
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCN1CCOCC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: UNCWEENHPLZDRD-LOSJGSFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 675.86, ALogP 6.58, HBA 9, HBD 0, PSA 108.44, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O
InChIKey: UTRPJZSEFDCNJC-VSGBNLITSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 798.01, ALogP 0, HBA 10, HBD 11, PSA 319.31, QED 0.03
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)cn2c1nc1ccccc12
InChIKey: DBHBCVCCWMOUKI-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 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XJYJHSHOVQOBFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: NZHANKJSPAJGFW-AWEZNQCLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 454.44, ALogP 2.6, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): O=C(CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1
InChIKey: YNSXKATXVIZKSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.204 nM (pChEMBL 9.6899995803833)
Descriptors: MW 452.53, ALogP 3.18, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cccnc1)c1ccccc1
InChIKey: ONNGUAPSDHCJLI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.39, ALogP 5.75, HBA 2, HBD 0, PSA 33.2, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: ZTSOUXIIJZKOEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.58, ALogP 3.26, HBA 7, HBD 1, PSA 112.12, QED 0.24
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(C)=O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: UOEIHZWXZHPWMI-NMPQXYCOSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.41, ALogP 1.6, HBA 9, HBD 2, PSA 131.89, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GLOWKKIPQKBJLT-ZJLYPEPDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1503.82
Compound (SMILES): CCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: OQMAKWGYQLJJIA-CUOOPAIESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using trioleate as substrate assessed as inhibition of substrate hydrolysis measured for 10 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.71, ALogP 6.43, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)cc(F)c3-n3cncn3)n2)c(F)c1OC
InChIKey: XPEFNSWYQLGBQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.78, ALogP 3.93, HBA 8, HBD 0, PSA 88.09, QED 0.48
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cc(OC)c(OC)cc23)c1
InChIKey: VAGASTYGBBQOMO-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 434.57, ALogP 5.27, HBA 7, HBD 2, PSA 68.3, QED 0.39
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCC(F)(F)C(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1
InChIKey: RPXWSJSOMPRKEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 651.7, ALogP 8, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(C)C)c2)n1
InChIKey: XJMPCKYYVBJPGH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.44, ALogP 3.2, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: HBOIMROWLLXYOH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.47, ALogP 0.91, HBA 6, HBD 3, PSA 119.75, QED 0.63
Compound (SMILES): COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIKey: LKUGETCFXYSPQB-DNVCBOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 429.52, ALogP 1.82, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(C(C)(C)O)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: UTJPKSYZVYFIEX-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 580.61, ALogP 4.02, HBA 9, HBD 2, PSA 116.06, QED 0.34
Compound (SMILES): CN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(CONC(=O)CCCCCCC(=O)Nc2ccccc2)cc1
InChIKey: YIJJVUYQBWQCRG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 600.76, ALogP 6.13, HBA 6, HBD 2, PSA 100.21, QED 0.14
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(O[C@@H]2CCN(CCCF)C2)cc1
InChIKey: ULFJTKVNZGPDEP-OAQYLSRUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 586.08, ALogP 8.81, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): Cn1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
InChIKey: CUFQQVSCNCLUFL-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOCCC(=O)O)c3)c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: OONPKUDTHOYQAP-VQWGYEAZSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 754.22, ALogP 6.85, HBA 9, HBD 3, PSA 144.78, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PIGMBPQXPNECHU-VOYJGBGOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 982.11, ALogP -4.56, HBA 16, HBD 14, PSA 414.96, QED 0.05
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Cl)s1
InChIKey: JFKYTYFNNSAHCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 323.25, ALogP 4.77, HBA 2, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CC[C@H](N)C3)c2c1
InChIKey: WRHJBCYYQYSXSA-INIZCTEOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 3.72, HBA 6, HBD 2, PSA 88.65, QED 0.47
Compound (SMILES): CCOc1cc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)no1
InChIKey: KXRSAEAUOUBYFC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.7, ALogP 7.21, HBA 7, HBD 0, PSA 94.49, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CCSC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: FOEDVFDHQOOQOJ-WWMVQCJHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using histone H1 as substrate incubated for 30 mins in presence of [gamma-32P]ATP by liquid scintillation counter method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 914.15, ALogP 1.2, HBA 10, HBD 12, PSA 312.53, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)OC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GPZRXYYUFJICHR-PTZOYWKSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 3353.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZHKOMVARPTYRSU-WFFGTWMSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.618 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1300.59
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): CCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: JDNMAGZNSICFGF-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 752.69, ALogP 6.77, HBA 8, HBD 6, PSA 208.12, QED 0.06
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccc(Br)cc3OC)cc2c1
InChIKey: WKVGKVBNKSTPMF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.28, ALogP 4.25, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2c(=O)c1Cc1ccccc1
InChIKey: JGKGVYLJTADBQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 411.51, ALogP 4.04, HBA 5, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): Fc1ccc(Nc2ncnc3[nH]ccc23)nc1
InChIKey: FZDVLYHZGVGWFH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding affinity to Mnk1 (unknown origin)
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: NYVNNSYIUNCYFG-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 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 551.57, ALogP 4.65, HBA 7, HBD 1, PSA 85.37, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
InChIKey: KXAPDKXGXJJUQC-WSDLNYQXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 491.5, ALogP 4.5, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)cn1
InChIKey: MWOBQZUKPDFBMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.34, ALogP 5.26, HBA 4, HBD 3, PSA 89.27, QED 0.52
Compound (SMILES): CCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: YRZXQMPPNXAWPW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): CC(C)CCn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: XIACQYRJVZOTIK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 349.39, ALogP 2.89, HBA 5, HBD 2, PSA 103.57, QED 0.74
Compound (SMILES): O=S(=O)(Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: DJMXMLGCXBJUFK-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.59, ALogP 5.22, HBA 5, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): Cn1ccc2cc(Nc3ncnc4ccc(N)cc34)ccc21
InChIKey: PJXQZBIKPUHINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 3.45, HBA 5, HBD 2, PSA 68.76, QED 0.55
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)C5CC5)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: BLJYKPKPZHMQDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 636.67, ALogP 6.43, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3Cl)[nH]n2)C1)C1CC1
InChIKey: YAJVHNZZWKZCER-GFCCVEGCSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.83, ALogP 2.47, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): Cn1nc(N)cc1C#CCN(C(=O)Cc1ncc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
InChIKey: KQSMVUTVLSYSNJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 499.39, ALogP 4.2, HBA 5, HBD 1, PSA 77.04, QED 0.43
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3c3c2c1c1c(C)ccc2c(=O)c4ccccc4c3c21
InChIKey: IJFDOVWXJGQCGY-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.47, ALogP 6.82, HBA 2, HBD 0, PSA 34.14, QED 0.2
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C2CC2)c1
InChIKey: SRXZEAZXVNKPBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 430.53, ALogP 4.64, HBA 4, HBD 2, PSA 101.73, QED 0.48