lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) assessed as inhibition constant (Ki) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: JSALRUWGXXLTSG-LGJNPRDNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 406.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.5, ALogP 1.99, HBA 7, HBD 3, PSA 176.3, QED 0.26
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(=O)n(C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc13)C2
InChIKey: WBMLTPYQIMMAFA-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.48, ALogP 3.88, HBA 8, HBD 1, PSA 89.07, QED 0.49
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccs1
InChIKey: ZMXSBHQMBIJZCD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 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 KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.49, ALogP 3.6, HBA 4, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): N#Cc1cccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)c1
InChIKey: AFZICJRRIMZCEE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.39, ALogP 3.06, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): Cc1ccccc1C1NC(=O)c2c(Cl)cccc2N1
InChIKey: ZDFFMEAQARQRHC-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: AUZWTWRHTPWUIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 466.56, ALogP 4.23, HBA 6, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cn(C)c2ccccc12)C(N)=O
InChIKey: OYJRNWFIRYVNPG-XYTNTKGWSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1631.01
Compound (SMILES): Brc1nn(-c2ccc3ncccc3c2)c2nc(N[C@@H]3CC[C@@H](c4ncc[nH]4)C3)ncc12
InChIKey: MAEKFAHNWPAWRK-HUUCEWRRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.35, ALogP 4.6, HBA 7, HBD 2, PSA 97.2, QED 0.39
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1ccc(Cl)cc1N3
InChIKey: HGPDRJPVYNVHBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1
InChIKey: UGZASRPZTFYHQC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.34, ALogP 6.51, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3c[n+](C)cc4ccccc34)ccc2c1.[I-]
InChIKey: XCNOOROLGCVDKV-GVYCEHEKSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) monomer
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 423.62, ALogP 7.39, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-ZIAGYGMSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
Compound (SMILES): O=C(CNc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: HVAPSGDEGXCRKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 614.51, ALogP 7.51, HBA 8, HBD 3, PSA 114.2, QED 0.15
Compound (SMILES): CC(C)Oc1cc(C#N)ccc1Nc1ncnc2ccn(C)c12
InChIKey: FOQNSWUDBARUFL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.36, ALogP 3.37, HBA 6, HBD 1, PSA 75.76, QED 0.8
Compound (SMILES): CCN(c1cc(-c2ccc(CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VTFRXQGXNWEXEV-RWYGWLOXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 885.53, ALogP 8.72, HBA 10, HBD 3, PSA 146.6, QED 0.11
Compound (SMILES): Cc1c(CCSCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: QGSXSICJBHJXJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.58, ALogP 4.12, HBA 5, HBD 1, PSA 59.3, QED 0.56
Compound (SMILES): NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: NEZWQTPIFLCMQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.56, ALogP 3.96, HBA 8, HBD 3, PSA 136.88, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCOCC2)c(OC)c1
InChIKey: IMPSBXPZQTZDBB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.63, ALogP 3.38, HBA 8, HBD 0, PSA 54.71, QED 0.51
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4cnc5ccccc5n4)CC3)c2[nH]1
InChIKey: YNLFKAHBQKICHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 2.12, HBA 5, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)cn4)CC3)cc2[nH]c1=O
InChIKey: NFVDWUAJZMYDKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C(=O)NC(C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1
InChIKey: HIGHHQGDTOZNED-FGYKNJOZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 673.74, ALogP 5.91, HBA 9, HBD 2, PSA 149.57, QED 0.22
Compound (SMILES): Cn1ccnc1CN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3F)nnn12
InChIKey: DVUXAOANTGIHEF-GDBMZVCRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 1.77, HBA 7, HBD 0, PSA 61, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: NBUHUJNHILRCAK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes in presence of light-activated compounds by radioligand based competition binding assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 471.47, ALogP 3.44, HBA 9, HBD 1, PSA 131.16, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIKey: FZPJYIIJUFGDEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of phospho-Rb by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.52, ALogP 1.63, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LVYIYYGXSDQMMQ-NUMDGUEPSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of FLAG tagged human BCL6 (5 to 129 residues) by ELISA
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1765.07
Compound (SMILES): CS(=O)(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: WYCCWOMXNFAYQP-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)CCCCCCCCCCCNC(=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: PDVGHNLYEORSTH-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1104.4
Compound (SMILES): Cl.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc1
InChIKey: FLLBWNKVJUZVQT-RSAXXLAASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 428.4, ALogP 0.8, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CF)C(=N)N3)c2)cn1
InChIKey: DDJPZDFVKYYYNV-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.47, ALogP 1.82, HBA 7, HBD 3, PSA 134.13, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 2055.4
Compound (SMILES): COc1ccccc1[SeH]
InChIKey: WPFQUBYKYUXKNR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.1
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: FSBFERQGFVBNEJ-NOYKIMNZSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4C using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside as fluorescent probe by fluorescence polarization analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 495.87, ALogP 2.03, HBA 10, HBD 2, PSA 154.66, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: ZFXGOGALEGXWEL-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2cccs2)c2ccccc12)NCCCn1ccnc1
InChIKey: MXMWCTJAZQHXKE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.59, ALogP 3.67, HBA 7, HBD 1, PSA 85.99, QED 0.37
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIKey: PLWWTXSONLTEJK-GMUIIQOCSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.99, ALogP 1.95, HBA 7, HBD 2, PSA 93.7, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)C(c1n[nH]c2c1CCC2)N1Cc2ccccc2C1=O
InChIKey: VNCMBWDONILNBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.45, ALogP 2.69, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BACWTDCVYNWWBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.48, ALogP 2.92, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MMZYGJCCLIZGBV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.58, ALogP 3.09, HBA 6, HBD 3, PSA 89.18, QED 0.33
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KGLIPLIRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): O=C1OC(Cc2ccc(Cl)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: KRZIYEYLOLUPKE-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.81, ALogP 3.37, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: PKMSGXKNNBJYJW-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.57, ALogP 3.52, HBA 9, HBD 0, PSA 92.93, QED 0.5
Compound (SMILES): C[N+](C)(CCOc1ccc(/C=C/c2ccccc2)cc1)C1CCCCC1.[I-]
InChIKey: YIJNJFYPKGUVPF-IERUDJENSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.53, ALogP 5.64, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(F)cc1F
InChIKey: LBBWYBIVLDSOSM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: 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; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° 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 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 479.49, ALogP 2.89, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GGSMZHDDHVZCIH-IADDZVCRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-RKDXNWHRSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(F)cc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: ONCLOFYUTKIUIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): COc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccccc4F)nnn23)cn1
InChIKey: DFXPKDVTVWXDDK-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 2.44, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)O)c(OC)c3)on2)ccc1OCC(=O)O
InChIKey: ARBLYNSLBGFYKG-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.46, ALogP 3.96, HBA 8, HBD 2, PSA 137.55, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCCCCCCCC(=O)O)c2)cc1
InChIKey: MNKZDYGBWDHRMX-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.5, ALogP 5.68, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: WIFZRCVAOWEYQE-XZSMBWTPSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.04, ALogP 3.54, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): CC(c1ccccc1)N1CCN(Cc2ccc(C(=O)NO)cc2)CC1
InChIKey: ZHVQXJZQHWNCES-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.44, ALogP 2.68, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccsc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: OHWBIKBUEUFPSL-GXCVBTPRSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.54, ALogP 4.84, HBA 6, HBD 2, PSA 92.26, QED 0.46
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: GAEUDNDNDVWIAI-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 203.62, ALogP 2.43, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(C#N)c(F)cc3C)c2=O)c1
InChIKey: RSRZUZBVBZKEKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.95, ALogP 3.75, HBA 10, HBD 1, PSA 123.42, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: JLIPCIRUJCLOEE-VKNVRLGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2723.23
Compound (SMILES): c1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1
InChIKey: VZJZLIMCKISFIG-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.41, ALogP 2.9, HBA 4, HBD 1, PSA 37.64, QED 0.89
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: LLDRFBQDVJOILS-BGCLTTEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 594.41, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1
InChIKey: SDXUJQASTQSKEL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.51, HBA 3, HBD 3, PSA 103.02, QED 0.64
Compound (SMILES): Cc1c(Cl)ccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: FAPDUCVZVLCCQM-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.63
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: YUWCEAQXZGTROM-UXXMESMYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1N(CCCCCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: YUSHSLDNCORFMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 638.77, ALogP 6.86, HBA 4, HBD 4, PSA 112.66, QED 0.12
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2oncc12
InChIKey: ZLRWWDGGLOPBOT-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.37, ALogP 2.98, HBA 7, HBD 2, PSA 84.07, QED 0.52
Compound (SMILES): N#Cc1ccc(F)cc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NNUYGWVQWBPTID-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: PSWGWAASIOJSFB-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 403.44, ALogP 1.63, HBA 6, HBD 3, PSA 95.06, QED 0.53
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: DFYLYUZYTTWHMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 449.48, ALogP 3.91, HBA 5, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ccccn4)cc3)c2c1
InChIKey: AMZPJZXUSDWCKD-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.32, ALogP 4.38, HBA 5, HBD 1, PSA 85.45, QED 0.6
Compound (SMILES): CCc1cc2ncc(CN3CC[C@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CN1CC=C(c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: CUUKUHWIYYAGQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.57, ALogP 6.83, HBA 7, HBD 2, PSA 65.97, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccccc4)nn3)c3c(N)ncnc32)C1
InChIKey: DGJMHKMYSDYOFP-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) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.5, ALogP 2.81, HBA 9, HBD 1, PSA 120.64, QED 0.42
Compound (SMILES): COc1cc2c(N)ccnc2cc1OCCCN1CCCC1
InChIKey: QHYRXLJGNSPRGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 328.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.39, ALogP 2.69, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: LATPLYQWHGFDBR-SAPNQHFASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B assessed as inhibition constant
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.59, ALogP 4.1, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(CO)c2)ccn1
InChIKey: PUHPMMDUVJJYLS-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 387.48, ALogP 3.56, HBA 6, HBD 3, PSA 106.7, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: DWWZTJSLKUQJHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 499.29, ALogP 5.47, HBA 4, HBD 1, PSA 59.29, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XRNHAKBGQSAPJY-HRWHDRTOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.42, ALogP 3.55, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): NCCCN(CCCNc1ccccn1)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: YWUJVBSQHYBLFQ-YRFFXBIPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.54, ALogP -0.42, HBA 12, HBD 5, PSA 173.49, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: CXBJLXHCMPTESY-PGRDOPGGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.52, ALogP 2.93, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): c1ccc2c(-c3ccc4nsnc4c3)c[nH]c2c1
InChIKey: UCVUKYBUUPSOMY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.31, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cccc(S(=O)(=O)F)c3)[nH]c2c1=O
InChIKey: GIXVMBLCYHBPNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 352.35, ALogP 1.15, HBA 6, HBD 2, PSA 117.68, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1cc(F)c(F)c(F)c1
InChIKey: ZGOYLLCQBCBXHF-GIQJJWITSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 578.59, ALogP 2.08, HBA 7, HBD 5, PSA 155.77, QED 0.15
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5cccc(CN6CCOCC6)c5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: MOPGLVUDBLCPTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 29.38 nM (pChEMBL 7.53000020980835)
Descriptors: MW 523.64, ALogP 5.25, HBA 6, HBD 2, PSA 88.29, QED 0.27
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1O
InChIKey: GQABTXZCLIPFNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 228.29, ALogP 3.29, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): CNc1nc(NC2CCCCC2)cc(-c2ccccn2)n1
InChIKey: ICZMAQAUPZLREN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 283.38, ALogP 3.32, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: AMWUVEWQONIXQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 701.6, ALogP 5.75, HBA 11, HBD 2, PSA 110.31, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1
InChIKey: KUSFLXGICBZUTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 866.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 510.41, ALogP 4.28, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): CCOCCCNC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: NVPCZFVRASAWQK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.22, ALogP 2.22, HBA 4, HBD 3, PSA 67.51, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccc(N2CCOCC2)cc1
InChIKey: NTFWYNCLHHYDIR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.56, ALogP 2.34, HBA 9, HBD 2, PSA 113.83, QED 0.39
Compound (SMILES): C[Si](O)(c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RSSFATWHTCJONS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.36
Compound (SMILES): CN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIKey: XALMTZHXZDHUQF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using 5'-CACTGACTGTATGATG as primer and DNA 16/19 as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.39, ALogP 3.85, HBA 3, HBD 0, PSA 21.06, QED 0.79
Compound (SMILES): CCNNC(=O)c1ccc(Cn2ccc3cc(C(=O)c4ccc(OC)cc4)ccc32)cc1
InChIKey: RXTCNBJGZKHXQT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.5, ALogP 4.18, HBA 5, HBD 2, PSA 72.36, QED 0.33