lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1
InChIKey: KWUXKJRKEMYSCZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): Cc1cc(OCc2ccccc2)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: OKWTXEOPPSGVKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: SYKBZXMKAPICSO-LLVKDONJSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CCN1
InChIKey: NIERBMRJTAWKCF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 416.31, ALogP 3.51, HBA 5, HBD 1, PSA 62.53, QED 0.71
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: CNDSIFCMFBHBNW-OPXMRZJTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 7356 nM (pChEMBL 5.130000114440918)
Descriptors: MW 475.68, ALogP 6.92, HBA 6, HBD 3, PSA 75, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F
InChIKey: QPYFGBHNBPDOFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.43, ALogP 2.71, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: FOEQJLVTQLQGHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 1217.6 nM (pChEMBL 5.909999847412109)
Descriptors: MW 472.42, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(Nc2ncc3c(n2)CCc2cnc(N)nc2-3)cc1
InChIKey: NKIHJFQGWRJSCA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.51, ALogP 1.99, HBA 8, HBD 2, PSA 113.16, QED 0.62
Compound (SMILES): c1ccc(COc2ccc3[nH]cc(CCN(Cc4ccccc4)Cc4ccccc4)c3c2)cc1
InChIKey: RBQTUVBOTSEYQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.59, ALogP 6.99, HBA 2, HBD 1, PSA 28.26, QED 0.25
Compound (SMILES): COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: XXZZSGAKOMZPLQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.49, ALogP 2.44, HBA 7, HBD 1, PSA 62.75, QED 0.87
Compound (SMILES): COc1cc(CC(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
InChIKey: WHKWYCMXCHKNSQ-OAQYLSRUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.51, ALogP 4.16, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1
InChIKey: ASZAWGVSVIPAKR-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.46, ALogP 4.28, HBA 6, HBD 1, PSA 90.93, QED 0.32
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccsc2)S1
InChIKey: PBOLWEXTYJCIBM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.38, ALogP 1.92, HBA 5, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccccc1F
InChIKey: BPODMLHFPIDXMA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.4, ALogP 2.99, HBA 4, HBD 0, PSA 61.17, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: YQDALLBKLTWBJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 478.72, ALogP 6.34, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZRRIGKURYVZVQJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.62, ALogP 7.36, HBA 5, HBD 1, PSA 93.14, QED 0.19
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCN1Cc1ccccc1
InChIKey: NYWNCVBTHABHKW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.04, ALogP 6.17, HBA 4, HBD 0, PSA 40.85, QED 0.28
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: KXCKXYRZSCQYTI-HGXRYYEQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.06, ALogP -2.01, HBA 10, HBD 6, PSA 217.84, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)NCc3cccnc3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: NOTGWXHLCACYGU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 498.97, ALogP 5.49, HBA 7, HBD 2, PSA 105.83, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)cc1
InChIKey: SMHSUEHWZGQAFK-UGFHNGPFSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 455.44, ALogP 1.24, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): Cc1cc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)ccn1
InChIKey: JBCUTXHXGUPSMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.45, ALogP 4.77, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21
InChIKey: LOSIDNZHKAVMKF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 351.41, ALogP 4.35, HBA 4, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: WKSJGYBJRRFCKW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.96, ALogP 4.59, HBA 4, HBD 0, PSA 40.85, QED 0.6
Compound (SMILES): CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cn1
InChIKey: HDNSOCZDMSVBGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 299.29, ALogP 2.14, HBA 6, HBD 2, PSA 119.31, QED 0.7
Compound (SMILES): Cc1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(Cl)cc1
InChIKey: AMIPAOPSTMMQPO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human neutrophils assessed as decrease in LT biosynthesis preincubated for 15 mins followed by AA substrate addition by HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 426.9, ALogP 7.1, HBA 4, HBD 0, PSA 48.15, QED 0.3
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)CC[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: OUNADCPYEMRCEK-YDUDUXBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 884.16, ALogP 6.56, HBA 12, HBD 3, PSA 186.2, QED 0.15
Compound (SMILES): O=C(CC[C@@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cc(Cl)ccc32)n1
InChIKey: XTNQQHNHHHQJOC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.96, ALogP 2.31, HBA 9, HBD 1, PSA 116.23, QED 0.63
Compound (SMILES): CCOC(=O)c1cn(C(=O)c2cccc(C)c2)c2ncccc12
InChIKey: XUYBKYDQFGACIO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 308.34, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21
InChIKey: ULTQJSQDLWNWTR-DQEYMECFSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of OGT (unknown origin) using UDP-GlcNAc as substrate measured after 2 hrs by UDP-Glo luminescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 542.5, ALogP 5, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KUQYRRNQZKPEON-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 843.99, ALogP -2.39, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: VZIJGKGTUGOXGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.33, ALogP 2.19, HBA 7, HBD 3, PSA 151.09, QED 0.57
Compound (SMILES): CC1CC(c2ccc(C#N)c3ncccc23)CN(CC2CCN(C)C2)C1
InChIKey: FDVMJVKEBUYLKY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 3.48, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: GLNDGPGZTUIMBD-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 472.42, ALogP 5.93, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1cccc2ccccc12
InChIKey: NAMOAVDJMCXYQP-XWZYVCQESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 799.92, ALogP 5.39, HBA 8, HBD 6, PSA 184.19, QED 0.08
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: KHXCAELRMQZJBJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 717.75, ALogP 7.09, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(CSc3ccccc3)nn2)cc1
InChIKey: ZEFNZLHFNATJBY-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 N-terminal domain capsid protein by surface plasmon resonance
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 501.61, ALogP 4.04, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NTDYHOXTZCSNKC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.53, ALogP 7.05, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC(C)(C)C1
InChIKey: QILCXBIXMCKMRC-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.44, ALogP 5.6, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCOC(=O)N1CCc2sc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](F)[C@H](O)[C@H]4O)c(O)cc3C)cc2C1
InChIKey: JRDIMDDSSRRUQI-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 495.57, ALogP 2.36, HBA 8, HBD 4, PSA 119.69, QED 0.5
Compound (SMILES): COc1ccc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: SOTHYLMUQRADIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 3.44, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3cccc(Cl)c3)cc2O)c1
InChIKey: NCASPJRQDUQONI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COc1cc2c(=O)n([C@@H]3CCCNC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: MGCBQJWHAMOVKQ-GFCCVEGCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.43, ALogP 2.97, HBA 6, HBD 2, PSA 81.17, QED 0.54
Compound (SMILES): O=C(N[C@@H](CO)c1cccc(Cl)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIKey: PJLHZPFIYHRJJO-QYZOEREBSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human Kv7.4 by patch clamp method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.86, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(N(CC(O)Cn3c4ccccc4c4ccccc43)S(C)(=O)=O)cc2)cc1
InChIKey: JGGQBFHWJPIVQP-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 577.73, ALogP 4.76, HBA 6, HBD 1, PSA 99.92, QED 0.27
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1
InChIKey: YXCYCZLJJZKMJO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.4, ALogP 5.64, HBA 7, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)c(O)c1O
InChIKey: CYMKXOUICCHYLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.27, ALogP 3.88, HBA 4, HBD 4, PSA 89.37, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc2cccnc2n(-c2ccc(Cl)cc2)c1=O
InChIKey: WKHQVCCQVAGYFZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 507.94, ALogP 5.96, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21)c1ccccc1
InChIKey: KIONRCYHYYICJH-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 472.32, ALogP 5.15, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): COC1=CS(=O)(=O)Nc2ccc(Oc3ccccc3Br)cc21
InChIKey: RHXWNNFCZIYPMX-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.24, ALogP 3.94, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc([C@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIKey: RONYOFQFDTXDDY-SFHVURJKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.01, HBA 5, HBD 1, PSA 76.07, QED 0.9
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-AOOOYVTPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3c(n2)CCC3)c1
InChIKey: ARTHFRPUYUQHNY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki > 125000 nM (pChEMBL 3.9030001163482666)
Descriptors: MW 241.29, ALogP 2.45, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: UQLHBENZXIRMDY-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 251.37, ALogP 3.89, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1
InChIKey: WELBRTWQUYGMIQ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HA/FLAG/His-tagged Hhat (unknown origin) expressed in human 293T cells using biotinylated Shh peptide as substrate pretreated for 20 mins followed by [125I]-iodo-palitoylCoA/substrate addition measured after 1 hr by gamma counting method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.54, ALogP 4.17, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1
InChIKey: BCZJNMTWGUDJGX-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 378.17, ALogP 4.28, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): O=c1cc(/C=C/c2ccc(O)cc2)occ1O
InChIKey: MIGUDXJSUAFAEH-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 230.22, ALogP 2.22, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4CCOCC4)n3)s2)CC1
InChIKey: TZUWOCZXHQDRRV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.69, ALogP 4.07, HBA 9, HBD 1, PSA 97.31, QED 0.53
Compound (SMILES): CC1CC(N(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1
InChIKey: KUQPYGDQEAAVJO-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.52, ALogP 3.88, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1
InChIKey: NNCSPRKJJPZTHM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.4, ALogP 6.47, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CC1
InChIKey: IRZIVDWWNGIRPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 32731 nM (pChEMBL 4.489999771118164)
Descriptors: MW 300.37, ALogP 1.27, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): CC(CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: LSXCAWRVGLPZEY-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 454.01, ALogP 6.86, HBA 3, HBD 1, PSA 59.3, QED 0.24
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21
InChIKey: HLIFLDZPNSSPFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3.24, HBA 6, HBD 0, PSA 73.02, QED 0.48
Compound (SMILES): CN(C)CCN(CC1CCCN(Cc2ccc3cccc(O)c3n2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: LVHXXPQFEZXBLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.66, ALogP 5.01, HBA 5, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): CCCCOC1OCC(CNC(=N)N2C[C@@H](O)[C@H](O)[C@@H](O)C2)O1
InChIKey: KFDSACNULZCQBB-YSPJCORJSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee beans alpha-galactosidase pre-incubated for 5 mins followed by p-nitrophenyl-alpha-D-galactopyranoside substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP -1.58, HBA 7, HBD 5, PSA 127.5, QED 0.22
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1
InChIKey: QXENEAFPGMVLAD-BQYQJAHWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3KCalpha/PIK3R1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP 4.14, HBA 8, HBD 1, PSA 86.69, QED 0.43
Compound (SMILES): N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: MQDQZJRXMTUYOB-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.43, ALogP 2.52, HBA 6, HBD 0, PSA 88.86, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(C)CC4)cc3C)ncc2Cl)c1
InChIKey: VPLWPAJBSUKCFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.08, ALogP 5.07, HBA 8, HBD 3, PSA 94.65, QED 0.23
Compound (SMILES): CS(=O)(=O)C1(c2cc(C3=CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: BGTJHXYQADHXJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.48, ALogP 3.46, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)O)cc3c2=O)cc1
InChIKey: FNWAXDURVJXKPC-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.34, ALogP 3.15, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3cccc(NC(=O)C(N)CO)c3)ccc21
InChIKey: ZIXJCLCZPRZPPB-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.42, ALogP 1.47, HBA 7, HBD 4, PSA 139.32, QED 0.51
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)C1CCC1
InChIKey: DJEQJFSXGDHSAV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COc1cc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: GWSXEQILOPSURJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 3.84, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): CNc1nccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: VOVKUEBSMPEEHC-NEPJUHHUSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 0.97, HBA 10, HBD 1, PSA 111.47, QED 0.77
Compound (SMILES): Nc1ccc2oc(-c3ccco3)nc2c1
InChIKey: BAPKXAQKALAXCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 200.2, ALogP 2.67, HBA 4, HBD 1, PSA 65.19, QED 0.61
Compound (SMILES): CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FXNYGXLDWBGWOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.97, ALogP 4.98, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIKey: HAWUYRKTUPMGJX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 409.49, ALogP 3.64, HBA 6, HBD 2, PSA 103.08, QED 0.58
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: ZKEUFSFPGJUPGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.58, ALogP 3.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Cl)cc3)ncc1CC2
InChIKey: AGPQNNSQYCHUHR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.8, ALogP 2.47, HBA 6, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): COc1cc2c(N3CCN(S(=O)(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: SAISVWWVYLHQOK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.7, ALogP 2.43, HBA 9, HBD 0, PSA 91.34, QED 0.44
Compound (SMILES): c1cncc(-c2cc(-c3cncs3)cs2)c1
InChIKey: SWMDBOGKSWZVSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 244.34, ALogP 3.93, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIKey: OIBLFOXWCGIRIQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): CN1CCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)CC1
InChIKey: VOWSMTDZMBRMCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.99, HBA 5, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(OC(F)(F)F)n3)n2)C1
InChIKey: MQELCCGCZSQGHW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.39, ALogP 5.03, HBA 7, HBD 2, PSA 84.85, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: HPBBAVVXPXDOIU-XIEYBQDHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 7862 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.55, ALogP 3.11, HBA 6, HBD 2, PSA 91.03, QED 0.46
Compound (SMILES): C#CCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: FMHJEGMRIYSSKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.49, ALogP 4.48, HBA 7, HBD 2, PSA 106.85, QED 0.26
Compound (SMILES): C[C@@H](Nc1cc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: SICOBUZBFFTRIB-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.43, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: YJAARTMYXMWRRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.49, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1
InChIKey: SVPBWNODTIJLNU-YJBOKZPZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cc(C(F)(F)F)ccn3)n2)CC1
InChIKey: CVGPCRWUHFXMHW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 492.44, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): CCNC(=O)N1CCCc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc21
InChIKey: YODDEMOVVHGPKW-OYRHEFFESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.66, ALogP 4.79, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): CCc1ccc(/C(=N\O)n2cc(I)c(=O)[nH]c2=O)cc1
InChIKey: LHFHYDKRPXFRKX-LFIBNONCSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.16, ALogP 1.39, HBA 5, HBD 2, PSA 87.45, QED 0.27
Compound (SMILES): CCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WDLJSYMVGMNFSD-YGPDHOBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.75, ALogP 5.7, HBA 7, HBD 2, PSA 69.45, QED 0.34
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC)CC2CC2)c1
InChIKey: YLEJBBJFQLXMGW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 431.54, ALogP 4.57, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2cccc(F)c2)C1=O
InChIKey: IZCISLPSYOKKLQ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 466.55, ALogP 5.77, HBA 6, HBD 2, PSA 113.41, QED 0.32
Compound (SMILES): CCC(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: RFGNJZHABKKPLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.38, ALogP 3.12, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): O=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: AXEZILFCYZVDTH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.44, ALogP 4.56, HBA 5, HBD 3, PSA 74.25, QED 0.52