lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: HBWDGMCCLIOMLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 574.73, ALogP 6.5, HBA 6, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LELPHLASVPCEJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.59, ALogP 3.61, HBA 4, HBD 2, PSA 98.49, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCNCC1C
InChIKey: UWPZYKOVHNLVSD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.62, ALogP 2.25, HBA 7, HBD 3, PSA 75.61, QED 0.38
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccn3cc(C(C)C)nc23)CC1
InChIKey: XLPGLVZQYMQJEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SBHJAJKEJWPBSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.96, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.43
Compound (SMILES): COc1cc(N2CCCCC2)ccc1C(=O)C(C)c1ccccc1F
InChIKey: AMRMHIWSDXURTK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.43, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cl.NCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PXDAKLXDIDIPLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 231.73, ALogP 3.51, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2C(F)(F)F)cc1
InChIKey: AXGQYTRIYHNSBB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.39, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)CCC(NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: HGGNQLDHWIFNKJ-JWXWCWAGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.45, ALogP 0.23, HBA 7, HBD 3, PSA 142.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UGEDYCZHWKTZHO-SDHOMARFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.73, ALogP 3.35, HBA 7, HBD 3, PSA 143.14, QED 0.34
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1=C
InChIKey: SFXZQEDULBVIPY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.49, ALogP 4.04, HBA 7, HBD 3, PSA 127.82, QED 0.34
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: ULYDWWCBMGZSOG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 541.69, ALogP 7.02, HBA 4, HBD 3, PSA 92.45, QED 0.14
Compound (SMILES): CC(=O)N(C/C=C/P(=O)([O-])O)OCc1ccc(-c2ccccc2)cc1.[Na+]
InChIKey: QOKYYNKZNZSBST-CMZQJCRFSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 361.33, ALogP 3.33, HBA 3, HBD 2, PSA 87.07, QED 0.58
Compound (SMILES): [Se]=c1ccc2ccccc2[nH]1
InChIKey: JYXZOOWGYJMHNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 208.12
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)[C@H](C)C(=O)N2C
InChIKey: IRXGEPQYGSUCML-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: YWMMUFIKXYPKRA-ODYFUNJHSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1165.33
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1
InChIKey: LGQMKDJDLRJGMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 6674.21 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.45, ALogP 2.44, HBA 7, HBD 2, PSA 138.81, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@]3(CCCO3)CC2)cc1
InChIKey: SZKMWNPVSYCSDL-OKDJAKQTSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.54, ALogP 5.07, HBA 3, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCC(C)(C)C3
InChIKey: JQCCOTYROQQMER-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 4204 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.38, ALogP 4.01, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: BQVXPWDQMUNMLU-FIKMVKLPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 398.59, ALogP 5.35, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CCO)ccc21
InChIKey: GXRMBYAHGICRID-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.57, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: FRVZZGGMYIRRHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.59, ALogP 4.9, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: BKCWIPFSVBMFAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.48, ALogP 2.33, HBA 5, HBD 1, PSA 92.24, QED 0.72
Compound (SMILES): NC(=O)c1ccnc2[nH]ccc12
InChIKey: JLNLMSPUHPBAFQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: LKDKCDHDTHLANZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C(\C#N)C(=O)O)cc1
InChIKey: JRAMKNDGRATXJD-RVDMUPIBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.83, ALogP 4.58, HBA 5, HBD 1, PSA 88.14, QED 0.49
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: XIEQZOQUGUOREJ-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(=O)O)c1
InChIKey: QDFUVABTVXHOLI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.76, ALogP 2.24, HBA 5, HBD 2, PSA 105.59, QED 0.86
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)NC3CCCCC3)cc2N1C1CC1
InChIKey: KUQXNTKWPJFRHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 285.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.46, ALogP 3.08, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2)CC1C1CC1
InChIKey: JOZVEHRXCIKGJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.41, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MPNREWYPAXFODC-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCCCN(C)C(=O)CC[C@@H](C=O)NC(=O)[C@@H]3C[C@@H](c4ccccc4)CN3C2=O)no1
InChIKey: GWMCHRBWEZGESK-VCHRRKICSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 537.62, ALogP 1.57, HBA 7, HBD 2, PSA 141.92, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cc(Cl)cc(Cl)c2)cc1F
InChIKey: NIIIYJIOHFNWRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): CCO/N=C1/CN(C(=O)N[C@H](CC)c2ccc(C(=O)O)c(N)c2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1
InChIKey: DAAFCLPKQUTIIB-DYESRHJHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 546.02, ALogP 3.43, HBA 7, HBD 4, PSA 155.58, QED 0.28
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: CIUIKZDMVPNTSP-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Cn1ccc2c(NC(=O)NCCc3ccc4c(n3)NCCC4)cccc21
InChIKey: ZCUZXRLIHICAIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.44, ALogP 3.3, HBA 4, HBD 3, PSA 70.98, QED 0.68
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: CAYMUWHYUIUHHM-SMSORMJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 588.75, ALogP 4.39, HBA 5, HBD 3, PSA 110.01, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LPHNTVVJNLEGGW-QHCPKHFHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 3.58, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)Oc1ccc(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: RISSKZZAQYAEKW-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.52, ALogP 3.71, HBA 8, HBD 4, PSA 123.32, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)O)c2OC)c1
InChIKey: PVOCPQIHCKMDIM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of His-tagged human APE1 expressed in Escherichia coli M15 assessed as reduction in cleavage of 26 mer substrate to 13 mer products pre-incubated for 30 mins before substrate addition for 15 mins using 5' end [32P] AP site containing 26 mer oligonucleotide by polyacrylamide gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.33, ALogP 2.33, HBA 4, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Cl
InChIKey: LCCRCPRIAOYATR-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.73, ALogP 1.73, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: SLDWPVIBJBOKJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)o2)cc1
InChIKey: YVQJGLMSJASIEJ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.52, ALogP 3.78, HBA 5, HBD 3, PSA 92.6, QED 0.4
Compound (SMILES): C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2
InChIKey: CWFIQSRJYAZENI-VYIQYICTSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.48, ALogP 8.3, HBA 4, HBD 0, PSA 32.67, QED 0.36
Compound (SMILES): CCCCCC1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: MSDRFBAYPPQQCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.49, ALogP 3.49, HBA 6, HBD 1, PSA 82.91, QED 0.69
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIKey: DEBARHNBNHJMSJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.83, ALogP 3.34, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(-c2cncs2)ccc1CC(O)c1ccc(-n2cncn2)cc1
InChIKey: CDQHMKCRWHADNU-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.43, ALogP 3.58, HBA 8, HBD 1, PSA 106.97, QED 0.4
Compound (SMILES): C[C@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIKey: IRHJKWVMKNYGNX-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 506.01, ALogP 4.22, HBA 6, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): Cn1ncc2c(NCc3ccc(C(F)(F)F)cn3)nc(Cl)nc21
InChIKey: SLOKUPKLGXXUPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.71, ALogP 3.04, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cncc3Cl)cc2[nH]1
InChIKey: AEVUQCCUVBVJRA-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.11, ALogP 3.23, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): COc1cccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIKey: XURLJSFUZYYFFZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)cc5O)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: MBMXSFUNVINDJT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 19960 nM (pChEMBL 4.699999809265137)
Descriptors: MW 649.75, ALogP 5.54, HBA 11, HBD 3, PSA 143.38, QED 0.13
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(N)=O
InChIKey: XOPSWVDTMDNLCE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.5, ALogP 1.83, HBA 6, HBD 3, PSA 103.43, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GDRMVJDXBUPVKW-UVFHJLJLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 350.26 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.37, ALogP 2.86, HBA 5, HBD 2, PSA 96.63, QED 0.43
Compound (SMILES): O=C1NCc2cc(-c3ccnc4[nH]ccc34)ccc21
InChIKey: IZEPDQQXBMZMLW-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 105000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 249.27, ALogP 2.47, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(COc3ccc(F)cc3)s2)cc1
InChIKey: AJBBQUYEFGZEPI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)S/C(=C\c2cccc(Br)c2)C1=O
InChIKey: BBPCIVHDTKLCKQ-CNYBTUBUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.3, ALogP 4.18, HBA 4, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3o2)cc1
InChIKey: KPSCIVBAFRHIDE-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 411.48, ALogP 3.27, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: ZHQOGOMVEGXYOM-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.67, ALogP 6.34, HBA 7, HBD 1, PSA 82.15, QED 0.16
Compound (SMILES): O=C([C@@H]1C[C@@H](F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: GWZRJTWIRVHBKY-VGSWGCGISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.37, ALogP 4.92, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: PGDMPNVKHIBOGJ-SAPNQHFASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 588.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.67, ALogP 5.65, HBA 6, HBD 2, PSA 89.03, QED 0.22
Compound (SMILES): COP(=O)(CC/C=C(\C)CO)OC
InChIKey: YYSYSJUCUZQTME-VMPITWQZSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.19, ALogP 1.8, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CCC[C@]1(C)N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: GDFHQFHLYUVXNW-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 342.9, ALogP 5.49, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Cc1cc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WQCMDUBFZYCGMI-WQRHYEAKSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 464.32, ALogP 5.1, HBA 4, HBD 2, PSA 95.12, QED 0.41
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: ICGYHTPMQBYUAX-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.63, ALogP 6.17, HBA 8, HBD 1, PSA 99.22, QED 0.34
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccn3nc(C(C)C)nc23)CC1
InChIKey: HHWQTJPGROUFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.5, ALogP 2.33, HBA 6, HBD 1, PSA 71.76, QED 0.72
Compound (SMILES): CC(CNC(=O)c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SEMARRWDTRQENS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 392.43, ALogP 3.04, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): O=C(CCCCCc1ccc(F)c(Cl)c1)N1CCOC1=O
InChIKey: KRFHAYIIDYBCQB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.76, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccccc1CCCCCC(=O)N1CCOC1=O
InChIKey: IRXFXDVITAKXQM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.35, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCCNC(=O)[C@H]3CCN(C3)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: MIFJDRMCQMTGCX-UDIDDNNKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.63, ALogP 0.17, HBA 8, HBD 4, PSA 179.81, QED 0.35
Compound (SMILES): CNCc1ccc(-c2nccs2)cc1
InChIKey: YRTNMSLOSGSGPS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc4c(c3)C(=O)CC4CC(=O)O)c2)c(C)c1
InChIKey: AELOAVLVUVWIHM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.5, ALogP 5.7, HBA 4, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: PZNFZIIUVMUDFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 291.35, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: WASKPESMKKPPGO-PHYNJUQWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 571.69, ALogP 5.14, HBA 7, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CC=C(c3ccc(F)cc3)CC1)C2
InChIKey: DIULDFKKODRGEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.49, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: IUIDTRBPXITZGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 2.27, HBA 9, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIKey: VNPLPOBHPAWICK-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5NC(=O)C(F)(F)F)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: XKEXVTJGQUDQCT-IDSWEHGRSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Inhibition of fluorescein labelled heparin-like hexasaccharide probe binding to recombinant human FGF-2 after 5 mins by fluorescence polarization assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1977.79
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: WBECKUWCFNXRGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: HTEKUMHFQFLLOT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 249.33, ALogP 3.02, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)c2)o1
InChIKey: UXVMHWJFIGWLII-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNCCO)C2)c1
InChIKey: BBFVVIHNSIAIKK-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 557.71, ALogP 3.98, HBA 6, HBD 4, PSA 111.13, QED 0.26
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4F)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4F)cc23)cc1
InChIKey: WKRLPKXXMCLRJN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 758.88, ALogP 7.68, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): COc1cc(C)c(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cn1
InChIKey: TVACCGXKBILFJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.47, ALogP 1.73, HBA 9, HBD 2, PSA 122.39, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cnc(=O)n(C)c2)c1)c1ccccc1
InChIKey: TYCUICMMZFMOBM-XZOQPEGZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 495.53, ALogP 4.04, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): Cc1cc2c(nc1N1CCC(Oc3ccc4[nH]ncc4c3)CC1)CNC2=O
InChIKey: XWWGRLQDLMCATM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.42, ALogP 2.56, HBA 5, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): OCC(NCc1ccc(-c2nccs2)cc1)c1ccco1
InChIKey: BTYLXUXKLULRIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 300.38, ALogP 3.23, HBA 5, HBD 2, PSA 58.29, QED 0.73
Compound (SMILES): Clc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: GNXFBHAFCGDOKL-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.79, ALogP 5.2, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(N)=O)cc1
InChIKey: DOJRVSYOJAVHFU-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.6, ALogP 5.31, HBA 4, HBD 1, PSA 84.99, QED 0.47
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: VQICVPORQPLTMV-IKVATAHOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HQVIKGUAJCNEES-NBMHYIHFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.189 nM (pChEMBL 9.720000267028809)
Descriptors: MW 935.11, ALogP 7.59, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2ccccc2)cc1
InChIKey: OQMPFTJPKOJUDQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.59, ALogP 5.06, HBA 5, HBD 1, PSA 71.77, QED 0.33
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
InChIKey: PZOIRRROQSKMRY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.39, ALogP 4.07, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Br)[C@@H]1CC2
InChIKey: FPINEFQCAFQWQM-VFJHMURJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 681.69, ALogP 7.2, HBA 4, HBD 3, PSA 112.57, QED 0.22