lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-LXFOYQACSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): COc1cc(CC(C)(C)O)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: LFSYIVGWHPEVBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.59, ALogP 4.32, HBA 5, HBD 2, PSA 79.23, QED 0.57
Compound (SMILES): C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: SIVXDUAUZQQTTR-RZDOUPJZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.56, ALogP 4.86, HBA 4, HBD 2, PSA 65.88, QED 0.67
Compound (SMILES): Cc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHTUUDSDKHJFKW-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.25, ALogP 0.97, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1cccc2cc[nH]c12.Cl
InChIKey: LZPGWPNZXXFNNN-SZKNIZGXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 1, PSA 62.17, QED 0.55
Compound (SMILES): CC(C)(CO)N1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: VUYKEDHRYNTCHD-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.73, ALogP 2.71, HBA 11, HBD 2, PSA 140.43, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: SHKYAELFWYZOMT-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: WHXDDBVDBDKPNZ-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: ZZWJKLGCDHYVMB-CERFGUIQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.63, ALogP 4.6, HBA 8, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CCn1c(C(=O)NC(C)C(=O)O)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: MJQKADWSQIWODJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.68, ALogP 5.45, HBA 5, HBD 3, PSA 100.79, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1
InChIKey: PODJOAYTRKCFAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.6, ALogP 5.85, HBA 6, HBD 4, PSA 111.8, QED 0.23
Compound (SMILES): Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: KQAJBQQIAPTPOU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 264.28, ALogP 3.18, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cccc(=O)[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: YNJMZRBUMATTLE-UYTHQXMGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of proteasome beta5 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 42468 nM (pChEMBL 4.369999885559082)
Descriptors: MW 397.43, ALogP 0.58, HBA 5, HBD 3, PSA 120.66, QED 0.56
Compound (SMILES): COC(=O)c1ccc2c(c1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WNDIHYDAIICUCC-VZUCSPMQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 586.99, ALogP 3.58, HBA 9, HBD 2, PSA 156.61, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JGFAPAGLUNJXRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.37, ALogP 1.17, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: YQNPVOBVGNGYHD-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 288.3, ALogP 2.63, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O
InChIKey: WWRZTYAWJIMEKC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 360.38, ALogP 4.95, HBA 4, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: BGMABTGUMVMHGG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.26, ALogP 0.02, HBA 5, HBD 3, PSA 100.43, QED 0.64
Compound (SMILES): C=C[C@@H]1CN(CCN(C)C)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: FLZYURNBHBWXOO-ZMYBRWDISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.43, ALogP 3.11, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1cncn1
InChIKey: DANRWCWGDHTZPU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.39, ALogP 1.8, HBA 7, HBD 2, PSA 94.54, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LUPZSMMVHCJJEG-TYOLEZHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.49, ALogP 4.52, HBA 6, HBD 6, PSA 156.02, QED 0.14
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)n1
InChIKey: XXQVLOPILTZOES-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 293.36, ALogP 3.33, HBA 5, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccccn1
InChIKey: UKQHMUVQPZPDLJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.36, ALogP 3.42, HBA 6, HBD 0, PSA 90.92, QED 0.41
Compound (SMILES): COC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: BJBJSCJDKGVTKQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.44, ALogP 1.19, HBA 7, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZAYUGTUDYGNQFR-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.42, ALogP 4.67, HBA 5, HBD 2, PSA 84.17, QED 0.6
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1
InChIKey: JVQKLTPBTZQCDK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.37, ALogP 2.01, HBA 8, HBD 2, PSA 113.99, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: ZOVHVSOYAFHSFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.62, ALogP 4.15, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1ccc(S[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1C
InChIKey: QSTLVRCZQGFBRP-LUZZZUINSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1203.43
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JKUCPWHNLSXUQS-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UHIQBNVSXIUHNI-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 611.5, ALogP 5.53, HBA 5, HBD 4, PSA 122.55, QED 0.3
Compound (SMILES): COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIKey: MMKYSUOJWFKECQ-SSTWWWIQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as substrate after 10 mins in presence of NADP+
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)cn1
InChIKey: NKEITNKVMPMCJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 548.57, ALogP 5.12, HBA 7, HBD 1, PSA 90.68, QED 0.28
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: RHQNSDVBPMZGIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 463.6, ALogP 5.81, HBA 6, HBD 1, PSA 59, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: AZLCMKQDHVHZJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.58, ALogP 6.22, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): c1ccc(-c2n[nH]c3ccc(-c4ccncc4)cc23)cc1
InChIKey: JSIJZTBLHULTDZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2
InChIKey: JEGKSGQGZBQTIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 5339 nM (pChEMBL 5.269999980926514)
Descriptors: MW 452.94, ALogP 4.12, HBA 5, HBD 1, PSA 81.86, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: AIFDWRFEDHNZBP-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1028.31
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ccncc3)CCO4)cc2)cc1
InChIKey: ABHGVURUYNRLKH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 544.69, ALogP 5.91, HBA 6, HBD 1, PSA 81.12, QED 0.3
Compound (SMILES): CCCOc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O
InChIKey: DULXFJCYVHXCMJ-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 296.32, ALogP 3.8, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): NC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: LZVBXGZGXYHGLJ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Binding affinity to human CFD at 100 uM by WaterLOGSY NMR analysis
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 2.85, HBA 2, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(/C=C/c2ccccn2)cc1
InChIKey: FIPWWCOLALCOHL-KKZHTQKNSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 495.6, ALogP 5.41, HBA 6, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccc(F)c1F
InChIKey: UJAJXMGIMOOOIH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 255.31, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(-c3ccc(Cl)cc3)c2)nc(N)n1
InChIKey: OVQGZHJKLAMOFI-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 345.23, ALogP 5.08, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: LPIHDMXDUPXXEU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 473.96, ALogP 4.29, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: GBMABQVZFQQUKD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 599.13, ALogP 7.1, HBA 5, HBD 3, PSA 109.24, QED 0.15
Compound (SMILES): COc1ccc(NCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: VTFVQYCNOOSTFA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.99, ALogP 6.73, HBA 6, HBD 1, PSA 48.31, QED 0.26
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl
InChIKey: REPLRDIJDIZMOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C)C(C)C)C(C)C
InChIKey: HGWNOJUIGOCJEO-CKOYEXALSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 749.91, ALogP 4.58, HBA 11, HBD 5, PSA 192.56, QED 0.14
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C#N)c2)C3)c1
InChIKey: KAXNKALRGMXMKW-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 553.62, ALogP 4.49, HBA 7, HBD 0, PSA 108.95, QED 0.34
Compound (SMILES): COc1ccnc2[nH]c(=O)n(-c3nc(N4CCNC(c5ccccc5)C4)ccc3Cl)c12
InChIKey: JMJKMZZJTTUHOW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.9, ALogP 2.92, HBA 7, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): N#C/N=C(/NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: VBBZFLRKSVYBLA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.48, ALogP 3.46, HBA 2, HBD 2, PSA 60.21, QED 0.49
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: VXVNVASERGBQNT-DUQPFJRNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of 6xHis-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.39, ALogP 0.71, HBA 6, HBD 5, PSA 124.62, QED 0.47
Compound (SMILES): CCC[S+]([O-])c1sc2nc(N3CCOCC3)cc(C)c2c1N
InChIKey: ZDXPFZTZNNPSGP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 339.49, ALogP 2.54, HBA 6, HBD 1, PSA 74.44, QED 0.87
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2ccccc21)NCc1ccccn1
InChIKey: RFZKWTPDLFQYIS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 332.36, ALogP 3.01, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5cn[nH]c5)cc4c32)CC1
InChIKey: SDIRWWBZOGFMDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.42, ALogP 2.63, HBA 7, HBD 1, PSA 103.49, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NKLXHQIHLJHZQU-FXRUNAACSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1077.39
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): CC(C)NC(=O)[C@H](CCn1ccnc1)NC(=O)c1ccco1
InChIKey: XNRIHZORQGDNDS-LBPRGKRZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 304.35, ALogP 1.19, HBA 5, HBD 2, PSA 89.16, QED 0.8
Compound (SMILES): N#Cc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: QRGAZSXFYMPBRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.59, ALogP 4.57, HBA 7, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-GGAORHGYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: IPEGGFULFNUETR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.55, ALogP 2.1, HBA 8, HBD 0, PSA 88.1, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: UENNXYQYZQMVBG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)c(C)n1
InChIKey: KYHXMYPHFPFAIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.9, ALogP 6.83, HBA 5, HBD 0, PSA 52.31, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCCCC2)cc1O
InChIKey: LVJGPYVZOMLTSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 277.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(C)(C)O)c2C(N)=O)C(C)(C)O1
InChIKey: KBQJHEQQYMAEOD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.45, ALogP 2.14, HBA 5, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: CUVXDXFOSNOFHC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 555.8, ALogP 5.69, HBA 6, HBD 2, PSA 75.96, QED 0.26
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: IBIYTZIJGUPNIQ-CVEARBPZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.48, ALogP 4.61, HBA 7, HBD 3, PSA 135.5, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(-c1cnn3c1CCC3)n2CCN1CCOCC1
InChIKey: IETKGLAMRVQROF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.53, ALogP 3.45, HBA 8, HBD 0, PSA 74.14, QED 0.48
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: UTFBRORDKSWWDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.67, ALogP 4.9, HBA 9, HBD 1, PSA 108.7, QED 0.19
Compound (SMILES): O=C(CC1(c2ccc(-c3ccncc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: XCLWPTWAHISUJU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.54, ALogP 3.01, HBA 4, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: RAQDGDHKEVCTCH-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.44, ALogP 1.9, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#Cc3cccc(F)c3)c2c(=O)n1-c1ccccc1
InChIKey: VYNFZCJXUIQDJI-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 527.56, ALogP 4.51, HBA 8, HBD 1, PSA 113.72, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: HYRYSASVBDNXAO-IRLDBZIGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 2.57, HBA 7, HBD 6, PSA 135.19, QED 0.25
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCC(=O)O)ccc32)cc(C)c1Cl
InChIKey: XOMMZYOXBXSAAC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 387.86, ALogP 4.84, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1
InChIKey: GWNFQAKCJYEJEW-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 576.72, ALogP 4.9, HBA 10, HBD 1, PSA 121, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: YOBPSXOHCHDCMU-VKZZUTNHSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): O=C(O)c1cc(F)cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: NZXBWQOXSXYOCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.33, ALogP 4.73, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)N[C@@H](C)CO
InChIKey: VQPYFBQFNMOOMH-QFIPXVFZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 466.67, ALogP 4.94, HBA 4, HBD 3, PSA 74.49, QED 0.43
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: BTBKEVURFVTCBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.94, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: KMCGJBDNFLZADD-YVCLBYDQSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 4130.83
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: GBDJIBXIQRGOMM-DZCXQCEKSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 50 mM phosphate buffer by SPR assay
Measurement: Kd = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1125.18
Compound (SMILES): C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-APWZRJJASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.66, ALogP 0.82, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1F
InChIKey: ZMTUVRKDSYCBQK-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 assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.33, ALogP 5.73, HBA 6, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: HUELHFCHSLWDBY-IERUDJENSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)Cc1coc2ccccc12.Cl
InChIKey: JQWLMDTVZSYFJS-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.38, ALogP 4.45, HBA 3, HBD 0, PSA 40.17, QED 0.7
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(CCC(=O)O)CC3)nc2)c1)C(=O)CN.Cl.Cl
InChIKey: AYJFSPGUOGHHRG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.51, ALogP 2.14, HBA 6, HBD 2, PSA 112.65, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human HL60 cells-derived His-tagged FLT3 (564 to 993 residues) expressed in baculovirus infected sf9 cells using poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): O=c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccccc1
InChIKey: ONPKLWRLUJUBOC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.36, ALogP 4.16, HBA 5, HBD 0, PSA 78.03, QED 0.4
Compound (SMILES): Cc1cccc2ccc(N3CCC(C(=O)N[C@H]4CCC[C@H]4CCc4ccccc4C(=O)O)CC3)nc12
InChIKey: NLKZRAQTODORFW-NVQXNPDNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.63, ALogP 5.38, HBA 4, HBD 2, PSA 82.53, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOC2)cc1F
InChIKey: VZULMCMVHNUHKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.88, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): CN1C=CN(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: SYRFJNUGQUESEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 85960 nM (pChEMBL 4.070000171661377)
Descriptors: MW 436.75, ALogP 2.43, HBA 6, HBD 2, PSA 81.91, QED 0.71
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
InChIKey: AMNCFZVGAPBFJS-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.03, ALogP 4.08, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.Cl.Cl
InChIKey: CIJQJJGOBYIHGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3cc(OC)c(OC)c(OC)c3)nn1)CC2
InChIKey: QBQSIAMCKADTSL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 31920 nM (pChEMBL 4.5)
Descriptors: MW 603.68, ALogP 4.21, HBA 11, HBD 1, PSA 118.43, QED 0.24
Compound (SMILES): O=C(CC(Cc1ccc(Br)cc1)C(=O)O)C(S)Cc1ccc(Br)cc1
InChIKey: AZBGCEPGESGSJI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.23, ALogP 4.96, HBA 3, HBD 2, PSA 54.37, QED 0.52