lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: BQGAVSCJXIZWNC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 24.82 nM (pChEMBL 7.610000133514404)
Descriptors: MW 284.36, ALogP 2.91, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc4nccn4c3)nc2c1
InChIKey: OTVQPQOXTVSEPD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 331.42, ALogP 4.39, HBA 5, HBD 1, PSA 46.63, QED 0.61
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: NTKPQCCDQCAPJW-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.48, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): COc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)cc1
InChIKey: WEBCXHXBEZIIAN-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 preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.41, ALogP 2.9, HBA 8, HBD 1, PSA 104.05, QED 0.51
Compound (SMILES): C=CC(=O)Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC
InChIKey: FRCIXKRNJOZCOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.8, ALogP 4.66, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): CCN(Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1)C1CCCCC1
InChIKey: VDWQEXVBMIBDPI-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.57, ALogP 4.07, HBA 5, HBD 2, PSA 78.09, QED 0.6
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)c1cccc(Cl)c1
InChIKey: NTJOUSCWTYGMCN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc1OC.Cl
InChIKey: SNLDRFXABLSINH-BXTVWIJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.49, ALogP 3.73, HBA 5, HBD 2, PSA 68.82, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35
InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.41, ALogP 0.04, HBA 8, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC)cc3)C2)n1
InChIKey: RYHFXCAVTJQSKW-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 342.4, ALogP 1.93, HBA 6, HBD 3, PSA 91.41, QED 0.77
Compound (SMILES): CN1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIKey: NCKRQGCGOZWRCE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 578.6, ALogP 5.33, HBA 9, HBD 0, PSA 81.68, QED 0.23
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: VWEPTAOEXREBNO-CRBRZBHVSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.44, ALogP 2.27, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: KTRBQOGDHKVSDX-QQUAHJMMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type EZ-Link Sulfo-NHS-LC-Biotin labeled human STING (139 to 379 residues) by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 676.48, ALogP 0.28, HBA 19, HBD 5, PSA 269.22, QED 0.14
Compound (SMILES): CCC(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21
InChIKey: PCPCVZJSDRAGHA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 391.92, ALogP 4.62, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccccc3O)cc2)CC1.Cl.Cl
InChIKey: BNOLVXDPVZGSTJ-VDOSEGRPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6619 nM (pChEMBL 5.179999828338623)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): Cn1cc(C(=O)N2CCN(CCOc3cccnc3)CC2)c2ccccc21
InChIKey: PVFMPPYWTMNZHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.45, ALogP 2.41, HBA 5, HBD 0, PSA 50.6, QED 0.7
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZUQGKEKPWJBUSX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 835.87, ALogP 7.88, HBA 14, HBD 0, PSA 163.58, QED 0.06
Compound (SMILES): O=c1c2ccccc2[se]n1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: FQQMCKZYKYXLON-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.21
Compound (SMILES): Cn1nccc1-c1cc(C#N)c2nnn(-c3cccc(O)c3)c2c1
InChIKey: KWAPWIWNWOEFEG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.32, ALogP 2.4, HBA 7, HBD 1, PSA 92.55, QED 0.61
Compound (SMILES): CCCCC/C=C/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: LCYPSICJTNPPEJ-LIJLLEJISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.5, ALogP 1.11, HBA 11, HBD 5, PSA 163.93, QED 0.16
Compound (SMILES): COc1ccccc1C(ON)c1ccccc1.Cl
InChIKey: XNXSRKDLVVXTOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 229.28, ALogP 2.67, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1OC
InChIKey: LEYGTCCNFQCKCN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 647.79, ALogP 4.36, HBA 13, HBD 2, PSA 158.93, QED 0.15
Compound (SMILES): O=C(CCCCCCc1ccccc1Cl)N1CCCC1
InChIKey: GRVRCVHXSJWDKP-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.84, ALogP 4.46, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COc1c(OCCCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZCQSMDJHULEPIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 564.68, ALogP 7.55, HBA 7, HBD 2, PSA 115.43, QED 0.12
Compound (SMILES): Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1
InChIKey: SRZATJYBFFQUIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) assessed as effect on ERK2 phosphorylation
Measurement: EC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 485.35, ALogP 4.68, HBA 6, HBD 0, PSA 56.49, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2F)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: JITRDWUJQJEPRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.44, ALogP 5.87, HBA 6, HBD 1, PSA 94.62, QED 0.43
Compound (SMILES): COC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIKey: SPYVYWCBBVEEBH-DEOSSOPVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 411.51, ALogP 3.77, HBA 5, HBD 1, PSA 70.14, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(F)cc2)c(C2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21
InChIKey: OCOHWMKYWBSCIV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.44, ALogP 4.61, HBA 3, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIKey: HQXRWBIKHRSUES-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.37, ALogP 4.28, HBA 5, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): O=C(Oc1cccc(N2CCOCC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: INROWVYUSUEXPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 384.45, ALogP 4.04, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1
InChIKey: WUDCCQFZITUELQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.67, ALogP 6.5, HBA 6, HBD 0, PSA 37.19, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4Cl)c3)cc2N)cc1
InChIKey: XHURROQTTPBKBN-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His6-tagged Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 30 mins in presence of bZipro and measured for 60 sec over 10 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.93, ALogP 4.25, HBA 8, HBD 1, PSA 113.51, QED 0.41
Compound (SMILES): N#CN1C[C@H]2CCN(c3ncc(-c4ccccc4)s3)[C@H]2C1
InChIKey: FSHHHOJFBYRTAO-KGLIPLIRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.4, ALogP 2.8, HBA 5, HBD 0, PSA 43.16, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)cc1
InChIKey: QOLWTSBRASONEJ-KBVAKVRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)C(=O)O
InChIKey: ZYEKVIJVQGLNKU-VKHXMUCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.52, ALogP 1.36, HBA 7, HBD 5, PSA 139.56, QED 0.43
Compound (SMILES): O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIKey: LTZIIBSPYWTOQV-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.01, ALogP 4.26, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): O=S(=O)(Cc1cc(Cl)sc1Cl)Nc1ncc(Cl)cc1O
InChIKey: JYPOKMUEZOXZPP-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 373.67, ALogP 3.75, HBA 5, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(-c4ccc(=O)n(C)c4)cc23)c1
InChIKey: LCQCODORYCOYSJ-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.48, ALogP 4.79, HBA 5, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1cc(CCCS(=O)(=O)F)ccc1Cl
InChIKey: KIZQMEKABNCUBH-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.83, ALogP 1.82, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): Cc1ccc(=O)n([C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: LUQZWCBOERIKEO-JOCHJYFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.52, ALogP 2.5, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): COc1ccc(-c2coc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC
InChIKey: BALOOAJRLWUXJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1
InChIKey: HWVRAXQZLQFQPC-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.45, ALogP 4.4, HBA 4, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC)ccc3c2)CC1
InChIKey: JNCFUQZQVNACPT-NNUKFRKNSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.41, ALogP 2.28, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: ZQNVHGHPRUTARG-AJNCOFRLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1486.7
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc(-c5ccccc5)cs4)CC3)n[nH]c2N1
InChIKey: UKLSCFWNVSOLHJ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.49, ALogP 4.01, HBA 6, HBD 3, PSA 94.14, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: ZYYTWSZAUFIATC-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.05, ALogP 0.75, HBA 9, HBD 5, PSA 148.43, QED 0.21
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIKey: BSJZYWSFNCKCDR-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DPSDMPGMVRFNHP-NRSMEBEUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 3090.64
Compound (SMILES): Cc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: YKYKLDYMNMLXCF-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by fluorescence detection assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.51, ALogP 1.87, HBA 6, HBD 3, PSA 114.87, QED 0.34
Compound (SMILES): N#Cc1cnn2c(=O)c(C3CCC3)c(-c3ccccc3)[nH]c12
InChIKey: MPWSLRKXNOJDPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 290.33, ALogP 2.83, HBA 4, HBD 1, PSA 73.95, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: VWNYHGYRBXNYIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.37, ALogP 3.11, HBA 6, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: XDRYHTCHTSRDDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 671.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.66, ALogP 8.02, HBA 4, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
InChIKey: VZCYDVRGCUGSAR-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 716.79, ALogP 3.74, HBA 10, HBD 5, PSA 230.88, QED 0.05
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIKey: SXPQKIXFYSQBCV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.42, ALogP 3.03, HBA 6, HBD 3, PSA 100.52, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: RCYAFLWGMKNROU-QCMXHYCGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2603.06
Compound (SMILES): COc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: VOWMHOISFVDLCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.47, ALogP 3.46, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(-c3ccccc3)cn2n1)c1cccc([N+](=O)[O-])c1
InChIKey: JWIJQLVTAMOOQX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 359.35, ALogP 3.56, HBA 6, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CCSC(=S)NCc4cccnc4)cc3)ncc2F)c1
InChIKey: VDLYUTZHDZRTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 602.72, ALogP 5.76, HBA 9, HBD 5, PSA 132.96, QED 0.1
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: RVSOBUJTMLNHPS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.56, ALogP 5.07, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: PJMFCNODKBGQNV-HDDNKGPMSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of menin (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 734.94, ALogP 4.06, HBA 9, HBD 1, PSA 126.29, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCCn1ccnc1
InChIKey: JNDNVCXYXKMMTQ-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.58, ALogP 2.99, HBA 6, HBD 1, PSA 88.82, QED 0.38
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2scnc12
InChIKey: VEVVIFBVOSPSFC-BYYDDPFNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.49, ALogP 4.07, HBA 7, HBD 3, PSA 116.68, QED 0.44
Compound (SMILES): CCCCN1CCC2(CC1)CCN(c1ccccc1OC)CC2
InChIKey: PGUHEGODMQZTBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 316.49, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c1
InChIKey: BWUHDYHQKFGZTQ-FQICASNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.54, ALogP 6.92, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): NC(=O)C1CCCNN1
InChIKey: LJMLUTUFULEHTO-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Shh-N-induced Gli1 (unknown origin) expressed in mouse Shh Light2 cells assessed as Gli1-mediated mediated transcription incubated for 30 hrs by firefly luciferase assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 129.16, ALogP -1.27, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2cccn2)nc1
InChIKey: ORJBYEMQZLRYPL-CYVLTUHYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.53, ALogP 6.23, HBA 6, HBD 1, PSA 81.93, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OCCN3CCc4ccccc4C3)cc2oc1=O
InChIKey: HQTNGNNCVJXQRC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.85, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(Br)c1O
InChIKey: NJBPVRYICYPPBW-POHAHGRESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 443.12, ALogP 4.65, HBA 5, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): Cc1ccccc1CCC(=O)Nc1cccnc1
InChIKey: PWMAYKWRGFGQOH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 140000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 240.31, ALogP 2.96, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RHAPYIUJRGHUAN-VSTXZXSASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 43941 nM (pChEMBL 4.360000133514404)
Descriptors: MW 3214.73
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(Cl)ccc4C3)c3cc(Br)ccc32)C1
InChIKey: DOSXJWDLMAYNMV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 555.86, ALogP 3.77, HBA 4, HBD 1, PSA 74.65, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCC(F)(F)CC2)n1
InChIKey: JDHXSMFAUNLLOX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.42, ALogP 3.23, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(CN)c2)sc2ccc(Cl)cc12
InChIKey: OMVVAHZLDYMIPY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH before addition of 2-trans-octanoyl-CoA as substrate and measured after 20 mins by NADH oxidation detection based colorimetric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.9, ALogP 4.12, HBA 4, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: SMWIKHQGVFQHQV-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 703.22, ALogP 3.47, HBA 11, HBD 2, PSA 187.68, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc21
InChIKey: LUOQOUFPEYLOBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.44, ALogP 5.26, HBA 4, HBD 1, PSA 68.17, QED 0.39
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)nnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: UUXDEWKYOZDRLB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.45, ALogP 3.33, HBA 8, HBD 1, PSA 113.26, QED 0.59
Compound (SMILES): COc1cc(NCc2cc3cc(F)ccc3[nH]c2=O)ccc1C#N
InChIKey: NKLSBGPINAONGO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.33, ALogP 3.16, HBA 4, HBD 2, PSA 77.91, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)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](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QBPBVXUXPKMQFE-RRFBFTPKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 1 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1181.45
Compound (SMILES): Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4)c3)cc2)cc1
InChIKey: AZJVFRAWUBDQRZ-YAGSLNJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.47, ALogP 6.52, HBA 4, HBD 2, PSA 48.78, QED 0.26
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase E1202G/T1280I/S2197P mutant in HCV genotype 1a infected in human HuH7 replicon cells after 72 hrs in presence of 10% FBS by luciferase-based reporter assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): CC(C)CN1CCC(c2nc3cncc4c3n2CCNC4=O)CC1
InChIKey: QBGORSWTCHSEMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 327.43, ALogP 2.01, HBA 5, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1cncn1C(C)C(=O)NCc1cccnc1C1CCCN(C)CC1
InChIKey: LCFCRUDLPGTLCB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.49, ALogP 2.66, HBA 5, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): COc1cccc(-c2cc3c(c(OC(C)=O)c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)c1
InChIKey: YLFXLCQTWLPWCT-XMMPIXPASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.53, ALogP 4.96, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CCNCCNCC1
InChIKey: YBEYMRLSNFBAIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 533.45, ALogP 3.55, HBA 8, HBD 3, PSA 83.57, QED 0.38
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCN(C)C)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: ORPMRNMAEWVEBB-MHECFPHRSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.56, ALogP 3.55, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(NC(=O)N(C)C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: OEQSRPUJHPZGKR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human His-tagged ACC1 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 472.55, ALogP 5.8, HBA 6, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): O=C(Nc1ccc(SCCc2ccccc2)cc1C(=O)O)c1ccccc1
InChIKey: HAYNUNHIADSVTD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.47, ALogP 4.97, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): Cl.N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCCO
InChIKey: DKWFBFSXKNVIHG-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 2.34, HBA 5, HBD 5, PSA 120.04, QED 0.32
Compound (SMILES): CCOC(=O)NCCCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12
InChIKey: UTOLBIKRYSTIJH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.62, ALogP 5.17, HBA 8, HBD 3, PSA 128.46, QED 0.21
Compound (SMILES): FC(F)(F)c1ccnc(Sc2nc[nH]n2)n1
InChIKey: NYWKYXYRYYGRCD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.21, ALogP 1.76, HBA 5, HBD 1, PSA 67.35, QED 0.82