lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIKey: WWWRCBJMKQTJNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.91, ALogP 2.61, HBA 7, HBD 1, PSA 106.06, QED 0.67
Compound (SMILES): CSc1cccc2cc(C(=O)NCCc3nccs3)cnc12
InChIKey: CXOUBSQVKSFXEB-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.45, ALogP 3.39, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: GCYCCRXDNKENFE-JTSKRJEESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using fluorogenic peptide as substrate by fluorescence based assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2481.92
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OC(C)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: UZVJOECYWIIAAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 669.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.8, ALogP 6.46, HBA 7, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): CN1CCCC(OCc2cccnc2)C1
InChIKey: ICELNYAJAJVNKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor co-expressed with Galphaqi5-HA in African green monkey COS7 cells assessed as IP accumulation after 2 hrs in presence of myo-[3H]inositol by liquid scintillation counting method
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.29, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: LWTGCDBTARLXAS-IXDOHACOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.46, ALogP 0.8, HBA 5, HBD 5, PSA 155.74, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: FJHLPXVADZHKER-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.52, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of full length recombinant human N-terminal FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: HCMVIWOOWCOZRC-DVECYGJZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.56, ALogP 3.6, HBA 7, HBD 3, PSA 120.56, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: AEYBMSQMVRKMAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 402.48, ALogP 0.73, HBA 5, HBD 2, PSA 112.81, QED 0.77
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIKey: ARUZUNLAMRLHGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)hexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate Bis(hydrotrifluoroacetate) fluorescent tracer from human muscarinic M2 receptor expressed in CHO-K9 cells by FACSCalibur flow cytometry
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BOGGXPDTHSDHMW-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1233.45
Compound (SMILES): COc1ccc(CNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: JHMQETKRNMIKSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as substrate pretreated for 10 mins followed by substrate addition measured every minute for 15 mins in presence of NADP+ by fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 382.89, ALogP 5.4, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIKey: FHULZJDOOVPBCW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.3, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)[nH]n3)c2cc1OC
InChIKey: IDAIFIZBEJFFJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Escherichia coli using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 1.82, HBA 7, HBD 3, PSA 105.18, QED 0.67
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1
InChIKey: HVQXFGHHSFTACS-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.43, ALogP 2.56, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: HAARGPPSVATRDO-LLDVUADRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2015.52
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: KRHFNHTVKDCQGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): COc1cscc1CNCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: WEMPYJIOXISSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): OC1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1
InChIKey: JOTKUSGHYJSSQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 phosphorylation by cell based readout assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.34, ALogP 4.43, HBA 7, HBD 3, PSA 102.85, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: NYSJLTNEFDTVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: RGAQWGCPPCLXIL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.43, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1OCc1ccccc1SC(F)(F)F
InChIKey: NDWAYRUARVCIQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.42, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIKey: LNZBKHMXPFCMOB-NIVWZPTPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): O=C(CCCCCCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: KTYLHDTWWNMYTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected sf21 cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.48, ALogP 3.84, HBA 6, HBD 3, PSA 108.72, QED 0.25
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc21
InChIKey: MDOHBHVKAWMFFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1
InChIKey: UVEJVYCOPAJWGV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 474.54, ALogP 2.35, HBA 9, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4F)cc32)nc1
InChIKey: HTAFDYZRIYQJFP-SJORKVTESA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.43, ALogP 4.43, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): Cc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: VPCBUIFZQHYYDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 403.52, ALogP 4.32, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: DOBQGPOTXBQEPS-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.48, ALogP 4.38, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: YESJMOPOKUWXHE-MEDUHNTESA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 296.3, ALogP 3.78, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: OVUUBMMQUPSVRE-VWLOTQADSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.64, ALogP 3.23, HBA 5, HBD 5, PSA 124.35, QED 0.16
Compound (SMILES): O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: NZDQDPKZQDWCOF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha/beta (unknown origin) expressed in Escherichia coli BL21(DE3) using RRRADDSDDDD as substrate after 40 mins by ADP-Glo assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.96, ALogP 4.33, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: RPOUYGHOBYCUHS-UUOWRZLLSA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChIKey: JSFPZUBRLYUNHU-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.71, ALogP 4.28, HBA 10, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: YKPZOVVLNSAWPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosphorylation at Thr69/71 at 1 uM after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.5, ALogP 6.66, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UBDOLIUKYQBEPP-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 569.68, ALogP 3.1, HBA 7, HBD 4, PSA 149.96, QED 0.25
Compound (SMILES): CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
InChIKey: INRNCTNIWPOYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIKey: FFGQCLBVJOIXHC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 5.27, HBA 6, HBD 1, PSA 64.6, QED 0.37
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK293T cells assessed as glycine-induced increase in current response after 18 to 24 hrs by membrane potential blue dye based FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HKRBVQWHVOCQJN-BBQRSLKISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1054.21
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc1
InChIKey: LQRFJNODHXVTSC-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.64, ALogP 5.33, HBA 5, HBD 2, PSA 91.23, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YYWLOBAEEQJZPB-DQGKMOIXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr in presence of DTT by TR-FRET assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2533.01
Compound (SMILES): O=C(NC1CCN(Cc2ccc(I)cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: VQIVYGDQMREAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.18, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc2ccccc21
InChIKey: DTMMCGWYJXHCFS-MHZLTWQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.67, ALogP 6.47, HBA 6, HBD 1, PSA 101.2, QED 0.25
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-CGSMKXTHSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(C#N)c4)cc23)CC[C@]1(C)N
InChIKey: FLEJDJJXUNJJTD-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
InChIKey: NLBWOJVRNZGBAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: OLGZPJJHZDCBMO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.45, ALogP 5.32, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1
InChIKey: CLGDSTJRIXLINL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.36, HBA 6, HBD 4, PSA 121.81, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: BKFQDAVJMSEUIH-HJISEORXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at GLP1R in rat INS-1 cells assessed as increase in glucose-stimulated insulin secretion after 1 hr by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3405.83
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(N)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: GLQVLTWBAQDETJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.45, ALogP 2.58, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-MUUNZHRXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): CC(C)N1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WTZULMKHLHWUOS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.5, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMGVKLVLYJNHFJ-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.54, ALogP 4.83, HBA 4, HBD 0, PSA 58.97, QED 0.37
Compound (SMILES): CN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIKey: NIYBPQCBDYLRGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): CCCCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: KBYKJGSIGSUNCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.34, ALogP 1.85, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C(Nc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)Nc5nccs5)cnc34)cccc2c1
InChIKey: IXVAQLGAEXIKGT-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 572.72, ALogP 7, HBA 10, HBD 2, PSA 109.76, QED 0.2
Compound (SMILES): O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DCUHJYNCNGXTKN-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.75, ALogP 3.67, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(O)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: UVWURBJBVZRMKJ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2OC)Cc2c[nH]c3ccccc23)cc1
InChIKey: RJLOHWUSSDUKRN-GXUSPISNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.57, ALogP 4.12, HBA 6, HBD 4, PSA 121.91, QED 0.14
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@@H]1NC(=O)N([C@@H](C)C(=O)OCc2ccccc2)C1=O
InChIKey: HQACOVOVAYEUBW-JKLQHZFJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.61, ALogP 2.84, HBA 7, HBD 2, PSA 131.11, QED 0.21
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1ccc(OC)c(OC)c1
InChIKey: TZWXCMHKEUEWIC-NWDGAFQWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 264.32, ALogP 2.45, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: YKBMSNCWPAVHAN-UHFFFAOYSA-N
Target: Carbonic anhydrase-related protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O75493
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 11 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 389.46, ALogP 1.29, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: AQFGDIWIGFYGGP-PZENOAITSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1512.96
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KIRCCODEAPBPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.55, ALogP 5.42, HBA 5, HBD 3, PSA 82.7, QED 0.18
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): COc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1OC
InChIKey: LOXSKBFSRRKVHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)c(=O)n21
InChIKey: YUDKTFUCCPOVGR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Mnk Biochemical Enzymatic Assay: Compounds are screened for Mnk inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final Mnk1 reactions contained 10 nM recombinant Mnk1 (Life Technologies, PR9138A), 100 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final Mnk2 reactions contained 3 nM recombinant Mnk2 (Life Technologies, PV5607), 50 μM Mnk substrate peptide Ac-TATKSGSTTKNR-NH2 (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%. Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. Mnk1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 271.28, ALogP 0.82, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccncc2)n1
InChIKey: DDQFSNGVSUTALS-OXQOHEQNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 3.8, HBA 7, HBD 0, PSA 101.23, QED 0.59