lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HIPFJHANHGYQKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.65, ALogP 4.51, HBA 9, HBD 1, PSA 108.7, QED 0.22
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2c(Cl)cccc2[nH]1
InChIKey: DLIOJXXDGNNPJA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.84, ALogP 3.73, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)c1C
InChIKey: GJZNEAYNDPOYQW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 449.52, ALogP 2.88, HBA 9, HBD 4, PSA 132.98, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)O
InChIKey: BJVBJLDUSIFIEH-URAFIAKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1111.3
Compound (SMILES): Clc1ccc(Cn2nnc3ccccc32)c(Cl)c1
InChIKey: IXURHHYNICUFTP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 65140 nM (pChEMBL 4.190000057220459)
Descriptors: MW 278.14, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Nc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: HRURYUOFKIWBSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#Cc3cccnc3)c2c(=O)n1-c1ccccc1
InChIKey: KTOAVYNMLKBCMN-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 510.56, ALogP 3.77, HBA 9, HBD 1, PSA 126.61, QED 0.36
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1
InChIKey: BNNGGVFMRFZPFH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 486.51, ALogP 5.94, HBA 3, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: MSPMVYHVOKSJJP-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.54, ALogP 5.3, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1)NO
InChIKey: ZICRFBBNRRXUCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.56, ALogP 4.47, HBA 8, HBD 4, PSA 134.06, QED 0.19
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(CO)cc1
InChIKey: JUUAXBUIVUOJIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.4, ALogP 2.67, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1cccnc1Cn1ccc2nc(N)nc(OCc3ncc(C)o3)c21
InChIKey: SUPWHGQWXOTECY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.38, ALogP 2.34, HBA 9, HBD 1, PSA 114.11, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(C)ccc4F)ccc3C)c(NC)n2)ccc1C
InChIKey: PWSDMFIATJETTA-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 567.63, ALogP 5.96, HBA 7, HBD 5, PSA 137.14, QED 0.16
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC1CCN(C)CC1)C(=O)N2
InChIKey: QBKPNPMMQYLHFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.55, ALogP 5.24, HBA 4, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: YMJXEFAHWSSFMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.41, ALogP 5.02, HBA 3, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIKey: QVPDRFYJQHCIEB-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.22, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)c1)C(=O)CN.Cl.Cl
InChIKey: GYRUYUHMZIMETG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.54, ALogP 2.09, HBA 7, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1
InChIKey: LXOKVRWOIURLAQ-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 640.08, ALogP 4.5, HBA 9, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2)nc2ccccc2n1Cc1ccccc1
InChIKey: VSOBLGMKECIRKI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.37, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): c1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)nc1
InChIKey: AFPNZCBPMMKULG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 277.29, ALogP 2.6, HBA 5, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4[nH]3)NC(=O)NC1=O)C2
InChIKey: LDPQIGGHRSXTFL-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 391.39, ALogP 1.26, HBA 5, HBD 3, PSA 116.42, QED 0.58
Compound (SMILES): NNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: VZIFDHUZCSXGSJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 390.85, ALogP 2.63, HBA 6, HBD 3, PSA 108.55, QED 0.47
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)cc2)no1
InChIKey: WVHXWAZCJVDGOD-JIDHJSLPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.65, ALogP 6.17, HBA 7, HBD 3, PSA 116.95, QED 0.17
Compound (SMILES): COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1
InChIKey: HVFSRFMTDXCXID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)[C@H]4CC[C@@H](N)CC4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: MQXNDHPZBPNEFV-UQAQOTMJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.55, ALogP 3.67, HBA 5, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): COCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: BFLRCBSXUWAVFZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 447.61, ALogP 3.86, HBA 9, HBD 1, PSA 101.91, QED 0.34
Compound (SMILES): Cc1nsc(N2CCC(N(Cc3ccc4c(c3)OCO4)c3nc(C#N)ncc3F)CC2)n1
InChIKey: OZCJONQEVBJISM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.5, ALogP 3.05, HBA 10, HBD 0, PSA 100.29, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: HQDQGIXHYJKZGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 564.65, ALogP 4.09, HBA 9, HBD 1, PSA 128.84, QED 0.3
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-LBPRGKRZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCCCc4ccccc4)cc3)c12
InChIKey: NXWOTWQLSTXDFR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)n2CCN1CCCCC1
InChIKey: QPWJQTNNGLQOSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.67, ALogP 6.54, HBA 6, HBD 1, PSA 62.63, QED 0.26
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/NC(=O)OCc3ccc(OC)cc3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: AVHYJJJTZPPAQL-KLRCYVJUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 532.64, ALogP 4.5, HBA 7, HBD 2, PSA 105.25, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)cn2CC1CCNCC1
InChIKey: DHZOVUBXRCCMBB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 13.53 nM (pChEMBL 7.869999885559082)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 68.76, QED 0.73
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: JYSCRDCBJSBWKB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 351.45, ALogP 4.64, HBA 3, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cnccc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: SQNJBFIVUBQZGN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.39, ALogP 3.42, HBA 4, HBD 1, PSA 82.85, QED 0.79
Compound (SMILES): C=CC(=O)NC1CCCN(c2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)C1
InChIKey: JNUZWYLSQRGASW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.95, HBA 6, HBD 2, PSA 86.68, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cc(Cc2ccccc2)on1
InChIKey: NLQHYBIEXKDNKY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.75, ALogP 4.31, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cc2c(cc1N1Cc3cn(Cc4ccccc4)c(=O)cc3N(C)C1=O)OC(c1ncccc1F)CC2
InChIKey: FMFDDHKGNCBMGG-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.57, ALogP 5.38, HBA 5, HBD 0, PSA 67.67, QED 0.37
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N)C[C@H]1[C@@H]2C(=O)OC
InChIKey: YFEXYCDUKXFAKG-RBWRISOUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 73370 nM (pChEMBL 4.130000114440918)
Descriptors: MW 368.48, ALogP 2.52, HBA 5, HBD 2, PSA 83.71, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FHJIFWIXZSYZDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.51, ALogP 3.44, HBA 6, HBD 3, PSA 85.52, QED 0.47
Compound (SMILES): Cc1[nH]nc(O)c1C(c1cccc(OCc2ccncc2)c1)c1c(O)n[nH]c1C
InChIKey: LJHRFOLLYGNAFT-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of N-terminal MBP-tagged human CYP24A1 expressed in Escherichia coli assessed as reduction in hydrolase activity incubated for 25 mins using Adx, AdR and 1,25(OH)2D3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.43, ALogP 3.32, HBA 6, HBD 4, PSA 119.94, QED 0.4
Compound (SMILES): CCCC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H]1Cc1ccccc1
InChIKey: LUMQLSBTMYTBNN-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 671.52, ALogP 8.46, HBA 4, HBD 0, PSA 49.33, QED 0.21
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccccc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: XOVAXDRXQONSIA-WKYFEGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 486.56, ALogP 6.74, HBA 4, HBD 0, PSA 38.5, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: AQIIUWJCYOQHPS-XVBHSSBISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1459.67
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: UJEXFMKGBVBXPF-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.69, ALogP 4.32, HBA 10, HBD 2, PSA 124.23, QED 0.44
Compound (SMILES): Cc1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: XIEDBRMNHVILCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3nc4ccccc4[nH]3)n2)C1
InChIKey: MGUHKRSSFBTBPJ-HNNXBMFYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 4.08, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3c4cn[nH]c4[nH]c(=O)n3n2)cc1
InChIKey: FSSWJEYFRYIGKG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 282.26, ALogP 0.97, HBA 6, HBD 2, PSA 100.96, QED 0.57
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2ccccc2Cl)cc1
InChIKey: LXEAGQVPBQZDJP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.92, ALogP 4.34, HBA 6, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(C)n1
InChIKey: SNVUTAYIIANZNZ-CQSZACIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.49, ALogP 2.91, HBA 7, HBD 3, PSA 86.72, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: BNIKUQVBVMIHAO-SQYYYKBQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 2517.05
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIKey: ACYKZNPFZJYEDL-BJKOFHAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 678.84, ALogP 3.96, HBA 11, HBD 2, PSA 120.99, QED 0.3
Compound (SMILES): CCCc1nnc2sc(-c3ccc(OC)cc3)nn12
InChIKey: RPTVOQNKFXHBEW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 6973 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.35, ALogP 2.81, HBA 6, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): O=C(O)c1ccc(Sc2cc(Cl)cc3sc(N4CC=CCC4)nc23)o1
InChIKey: VCHHYIKJVLRKEK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.89, ALogP 5.16, HBA 6, HBD 1, PSA 66.57, QED 0.62
Compound (SMILES): COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12
InChIKey: VHLGQXDYVLGVOI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 389.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.4, ALogP 2.95, HBA 6, HBD 0, PSA 61.54, QED 0.67
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
InChIKey: GZVJRIGRQNIRIS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 440.57, ALogP 3.18, HBA 7, HBD 3, PSA 99.25, QED 0.33
Compound (SMILES): CN1CN2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(C2)C1=O
InChIKey: ZNIMBGDYTMHQRA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.44, ALogP 2.14, HBA 5, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccc4c(c3)OCO4)c12
InChIKey: KAJVQLIIKDMBFZ-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.54, ALogP 4.87, HBA 7, HBD 2, PSA 93.57, QED 0.39
Compound (SMILES): CN(C/C=C/c1ccccc1C(F)(F)F)Cc1coc2ccccc12.Cl
InChIKey: YZDRVLWETDRVAH-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNQYXKCBEKHZME-LIWUZWDESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 873.03, ALogP 1.85, HBA 8, HBD 8, PSA 262.01, QED 0.04
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1
InChIKey: PUJSFHKEPIXRAF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.44, ALogP 4.58, HBA 5, HBD 3, PSA 91.83, QED 0.47
Compound (SMILES): O=C(CSc1nc2c3c([nH]c2c(=O)n1-c1ccccc1)CCCCC3)NC1CCCCC1
InChIKey: KUCIWYURUOCMSA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.61, ALogP 4.52, HBA 5, HBD 2, PSA 79.78, QED 0.34
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c(=O)c12
InChIKey: CWVAUKGWAKGWBJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.44, ALogP 3.67, HBA 5, HBD 3, PSA 116.94, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)nc2ccc(Cl)cc2c1O
InChIKey: LHULJLLNFWPBMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.86, ALogP 3.86, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): CCOc1cc(/C=C2\Oc3c(OC)cccc3C2=O)ccc1O
InChIKey: FZBSZGXBRMAIPS-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.32, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): C[C@@H](O)[C@H](NC1CN(C)Cc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: UHLCPQCSKKUADJ-BUJZBAMKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.46, ALogP 1.42, HBA 5, HBD 4, PSA 84.83, QED 0.37
Compound (SMILES): O=C(CCCNC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: AGMXQXJRIFEMDX-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 394.43, ALogP 1.64, HBA 5, HBD 4, PSA 119.89, QED 0.32
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: TUABCARNQAPXIP-SXOMAYOGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 552.56, ALogP 5.57, HBA 7, HBD 3, PSA 135.5, QED 0.29
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1
InChIKey: FNNBECNCZHVYKP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.4, ALogP 1.81, HBA 8, HBD 1, PSA 102.99, QED 0.59
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O
InChIKey: MWWNCZJVJAWXGZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.84, ALogP 3.01, HBA 4, HBD 4, PSA 111.29, QED 0.44
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2C(=O)c2ccccc21
InChIKey: KFRVGSRELWKTBM-XCLFUZPHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.47, ALogP 1.95, HBA 5, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)cc1
InChIKey: AFQZBMLTFSUGTN-VMPITWQZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in 25 μL of final volume of reaction buffer (50 mM Hepes, pH 7.5, 150 mM NaCl, 10 mM MgCl2, 5% glycerol, 25 μM ATP, and 10 μCi of [γ-32P]ATP). Each reaction contained 1 μg of RNAP II. Incubation was at 30° C. for 30-45 min. Reactions were terminated by addition of 5 μL of 5×SDS-PAGE sample buffer and incubated at 95° C. for 5 min. Reactions were analyzed by SDS-PAGE, and the dried gel was exposed to film or PhosphorImager plate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCCC1
InChIKey: COWLFLKVBAZPQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 631.78, ALogP 7.01, HBA 6, HBD 3, PSA 112.54, QED 0.18
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2OCc2ccncc2)cc2sccc21
InChIKey: IUQYROGIHBXLIJ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: FJNODUYSFLYNDI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human Jurkat T cells assessed as reduction in NAD levels
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.51, ALogP 5.65, HBA 5, HBD 0, PSA 52.83, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(Oc2ccc(F)cc2)n1
InChIKey: VJPDNNIEAXRVEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.38, ALogP 3.95, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YTEIENLXHBJENY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.03, ALogP 4.1, HBA 5, HBD 3, PSA 121.02, QED 0.34
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)N(C)C)n[nH]c2c1
InChIKey: VNWQTNWVEAPHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 2756.5 nM (pChEMBL 5.559999942779541)
Descriptors: MW 309.37, ALogP 3.2, HBA 3, HBD 2, PSA 69.22, QED 0.78
Compound (SMILES): O=C1Nc2cccc(Br)c2[C@@]12SC[C@@H](CCO)[C@H](CO)[C@H]2c1ccc(Br)cc1
InChIKey: HOUXJXBEJBPNSS-SWQHDHIYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 527.28, ALogP 4.5, HBA 4, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1cnc(N2CC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)CC2=O)cn1
InChIKey: RLZGQFWYJYQEBI-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.6, ALogP 1.8, HBA 9, HBD 1, PSA 130, QED 0.57
Compound (SMILES): Cn1cc(-c2ccncc2CCC(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RTIFRQDVZMGONB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.5, ALogP 2.89, HBA 6, HBD 1, PSA 72.28, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1OC
InChIKey: IKKVFQBLJYALGC-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 290.3, ALogP -0.51, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HZPDHXFCSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by SPR assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: MTWCULNGBZCYBX-RBUKOAKNSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SPHK2 at using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BHHUMQACXLNCBJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)c1
InChIKey: XSVZLSNCQIYEGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 525.61, ALogP 5.89, HBA 5, HBD 3, PSA 96.01, QED 0.26
Compound (SMILES): Cn1cncc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: NJDUFBKRVVTSLB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.52, ALogP 5.28, HBA 4, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl
InChIKey: CSTGPNAGOFGJFT-FNXZNAJJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): NC(=S)NN=C(c1cc(O)cc(Br)c1)c1cc(O)cc(Br)c1
InChIKey: DPVDGEPILUPBPL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.14, ALogP 3.21, HBA 4, HBD 4, PSA 90.87, QED 0.33
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc1C(N)=O
InChIKey: JFZJRGWCQQBHCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.43, ALogP 3.53, HBA 4, HBD 3, PSA 114.28, QED 0.56
Compound (SMILES): COC(=O)[C@H](NC(=O)CCCCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: VCXCRZFZJHWWDO-JGCGQSQUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 664.8, ALogP 4.98, HBA 10, HBD 4, PSA 163.46, QED 0.13
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cccc(N)n1
InChIKey: JBXKHQUAMLHTOS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): CCC(=O)NC[C@H](CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-CYBMUJFWSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: QJSRGBOVFPFFHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.45, ALogP 4.47, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WIUABGKVAPBTRV-OPDLBHBZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1011.24