lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: CJBFMAXXNLPRCH-LOSJGSFVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.59, ALogP 2.11, HBA 6, HBD 4, PSA 99.85, QED 0.3
Compound (SMILES): O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1
InChIKey: JVVRGEIOEOLTCM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 363.42, ALogP 2.43, HBA 5, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): CC(Oc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1)C(N)=O
InChIKey: GXWUBLOAKXBSNV-TYZXPVIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 0.56, HBA 7, HBD 2, PSA 140.26, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1
InChIKey: RQVSLFPJHSZTCY-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ZQJSQINLNNFBOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.58, ALogP 7.1, HBA 4, HBD 0, PSA 48, QED 0.31
Compound (SMILES): CCOc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: LCOJCNYADXGHIN-HHHXNRCGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.55, ALogP 5.83, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: OVQPYZVWXOEHPS-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 337.46, ALogP 4.56, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1S[C@H]1CN[C@H](C(=O)O)C1
InChIKey: YPBDKMOKCCZSBI-APPZFPTMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): CCc1nc2ccc(N3CCOCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RRDYZUYHBOVBPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.54, ALogP 4.76, HBA 7, HBD 0, PSA 45.9, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2cccc(/C=N/c3nnc(S(N)(=O)=O)s3)c2)s1
InChIKey: YIQRFEPXEHEUFQ-IAGONARPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): CC(C)N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: LNSJHGDEBCQKEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.46, ALogP 2.37, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Sc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1
InChIKey: ARTNPHLNBFCVCJ-RQZCQDPDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR pre-incubated 2 mins before dihydrofolic acid substrate addition and measured over 10 mins in presence of NADPH
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.79, ALogP 4.43, HBA 5, HBD 1, PSA 51.28, QED 0.57
Compound (SMILES): c1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: HMGTVNDFIIYBIR-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.33, ALogP 2.91, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(F)cc2)no1
InChIKey: PJCAYZCFGSXSRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.26, ALogP 3.19, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Cc1cnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C3)s1
InChIKey: ULACVJWMWHPKAU-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 602.64, ALogP 5.7, HBA 7, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): CCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC)cc(O)c1C(=O)O
InChIKey: KDWGMSJHASISHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.39, ALogP 3.63, HBA 6, HBD 4, PSA 124.29, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCCCc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: SDALHWAFNQITIO-IVNWQDFRSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1129.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1217.45
Compound (SMILES): CC(C)CC(C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: QMLMSASDAACMOZ-JDWSMFLASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 620.19, ALogP 5.52, HBA 5, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): CCC(C)N(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: MZNURFDNNYUXFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.45, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccccc1S(=O)(=O)C1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1
InChIKey: CAVCBCRHPYVVIQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.56, ALogP 3.16, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): OCc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: IJUWDVDGELWHAX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.38, ALogP 3.93, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FOAWQVCSTWCVPS-QWMXJGQVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS thioster domain (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.13
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)c(OC)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: MREKKQSNYQIIQY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.49, ALogP 5.34, HBA 9, HBD 2, PSA 115.94, QED 0.31
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIKey: CJWCBQTZXKTOLM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.48, ALogP 3, HBA 7, HBD 1, PSA 87.38, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: SMZIZJIVQRWZQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.43, ALogP 2.67, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: VNKDCNAYUNYSKN-DTWYIHJYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 2156.65
Compound (SMILES): CC(=O)C(C(C)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KKDLKXBROGXKED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 27520 nM (pChEMBL 4.559999942779541)
Descriptors: MW 335.23, ALogP 4.92, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YAISSPBEICSIBF-VJZJJTPSSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 809.99, ALogP 5.61, HBA 8, HBD 7, PSA 199.39, QED 0.02
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: WMNYWLWVIOVLGE-NRFANRHFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.97, ALogP 3.36, HBA 7, HBD 2, PSA 121.93, QED 0.42
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(NC(=O)CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: RNKDRJPQOULABN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.61, ALogP 4.02, HBA 8, HBD 5, PSA 166.92, QED 0.09
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: CERHKHQEGFSIHF-OJJQZRKESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 522.69, ALogP 2.46, HBA 7, HBD 1, PSA 96.41, QED 0.6
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: MJMBEIGKDIPVBV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 442.51, ALogP 3.95, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2cnccn2)cc1
InChIKey: XDZOXUXESWEGPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.42, ALogP 3.46, HBA 5, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): Cn1cnc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)c1
InChIKey: FFRWUFYTZPMLTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 357.85, ALogP 2.69, HBA 7, HBD 2, PSA 84.89, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: KMLBJUJNEUQEJH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.46, ALogP 4.88, HBA 6, HBD 1, PSA 76.87, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1N1CCNCC1)c1cccc(-c2ccccn2)c1
InChIKey: DJTISGWIBHXTNS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.44, ALogP 4.43, HBA 4, HBD 2, PSA 57.26, QED 0.65
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cncc(F)c4)cc3)c(N)c2c1C
InChIKey: NBRQIETWIVDBOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(CCC(=O)CCc2ccc(NC(=O)C3CCCCC3)cc2)cc1OC(C)=O
InChIKey: JFLYMDXIHQWDBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 479.57, ALogP 5.19, HBA 6, HBD 1, PSA 98.77, QED 0.37
Compound (SMILES): Cc1ccc2nc(-c3cnccn3)c(NCc3ccccc3)n2c1
InChIKey: NQBXVJXSXZCRBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cccc(CS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LWOSHVCTGZMBAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.8, ALogP 2.67, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIKey: UMDCQXNCLYERQF-AVQDDVQZSA-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 inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 606.7, ALogP 3.38, HBA 8, HBD 1, PSA 118.75, QED 0.41
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CVIPDAFYFGICAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.6, ALogP 6.25, HBA 6, HBD 1, PSA 66.38, QED 0.25
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(CN4CCN(C)CC4)c3)ccc21
InChIKey: DHZNVMSRZBNIKF-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 3.6, HBA 6, HBD 1, PSA 64.6, QED 0.63
Compound (SMILES): COCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2C)c1O
InChIKey: VQEVJSPNOJTBSA-GLGOKHISSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 402.9, ALogP 3.08, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(SCC(=O)O)s2)cc1
InChIKey: BSSIABHJAVFXLM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.69, ALogP 5.67, HBA 10, HBD 2, PSA 114.3, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cnc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cn1
InChIKey: BTYZWCCGVWTETJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 521.97, ALogP 3.33, HBA 10, HBD 2, PSA 133.15, QED 0.32
Compound (SMILES): O=C(c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: WRMRJBLEOQAWDK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 632.57, ALogP 7.13, HBA 5, HBD 1, PSA 66.39, QED 0.22
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(OC(=O)C(C)C)c(OC)c3)C2=O)ccc1OC(=O)C(C)C
InChIKey: FIOFGMRSFBZSBG-HOFJZWJUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 506.6, ALogP 6.05, HBA 7, HBD 0, PSA 88.13, QED 0.24
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3CCCCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: VYXZRNTVXSVADS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.95, ALogP 5.12, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(OC)c3)ncn2)c1
InChIKey: BHGWFSUYIDPJHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.45, ALogP 2.88, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCN)C3=O
InChIKey: HXHVPSWNELPNPY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.65, ALogP 2.55, HBA 8, HBD 3, PSA 134.07, QED 0.2
Compound (SMILES): COc1cccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)c1
InChIKey: GCAWNVMYQOLZTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.37, ALogP 3.02, HBA 6, HBD 4, PSA 109.08, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: RAZSYPJYXIFWDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.9, ALogP 6.88, HBA 2, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1OC
InChIKey: NKQAYSNQAQHUNL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.33, ALogP 2.33, HBA 4, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): Cc1ccccc1Oc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: BLHLLFXSUUNFAX-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): CO[C@@H]1O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C[C@](C)(OC)[C@]1(C)O
InChIKey: YYKGNYGQAQXABI-ZTKRAIQPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 831.01, ALogP 0.1, HBA 16, HBD 9, PSA 246.68, QED 0.13
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NC3CCCCC3)c12
InChIKey: GOSHGFRVIRAORL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 256.31, ALogP 2.16, HBA 5, HBD 3, PSA 103.41, QED 0.76
Compound (SMILES): CCCc1cc2c(=O)[nH]c(-c3cccc(OC)c3)nc2s1
InChIKey: BUWUVRSGGSMEMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.61, HBA 4, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1
InChIKey: IUPLPJJSKWVCHA-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 874.33, ALogP 8.26, HBA 11, HBD 2, PSA 202.01, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XAQPCKKFCKSQOW-AREMUKBSSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.73, ALogP 6.84, HBA 4, HBD 1, PSA 48.47, QED 0.28
Compound (SMILES): CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21
InChIKey: VMPOUPXTRIFPLU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 305.73, ALogP 1.47, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1
InChIKey: WFKGXEHYQJXRJE-QHCPKHFHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.52, ALogP 4.95, HBA 5, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: AGORGFNWYAUYSU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 285.27, ALogP 3.17, HBA 3, HBD 2, PSA 63.93, QED 0.91
Compound (SMILES): COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-]
InChIKey: WHPQNBKQVPSZHC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.41, ALogP 2.51, HBA 7, HBD 1, PSA 104.15, QED 0.38
Compound (SMILES): CNc1ccc(COC)cc1-c1cc2c(cc1CO)OCO2
InChIKey: UQGNWGCQMASGDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured every minute for fifteen minutes by Ellman's method
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP 2.76, HBA 5, HBD 2, PSA 59.95, QED 0.89
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NCCN1CCOCC1)CC3
InChIKey: XMIDCNBDEUEKRI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 500.67, ALogP 3.95, HBA 7, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCCCCCNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: YLGBCUSSYMRKFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.37, ALogP 2.55, HBA 4, HBD 2, PSA 71.33, QED 0.81
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 using ERMRPRKRQGSVRRRV as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(Cl)c(Cl)c2)s1
InChIKey: FUFPOFJRUAOXRH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.19, ALogP 4.17, HBA 6, HBD 1, PSA 85.13, QED 0.5
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2cc(F)c(F)cc2n1Cc1ccccc1
InChIKey: QUHQVMMOZUKSSM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.35, ALogP 4.3, HBA 5, HBD 0, PSA 78.03, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](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](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: YSDQQAXHVYUZIW-QCIJIYAXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as induction of cAMP levels after 20 mins by time-resolved fluorescence analysis
Measurement: EC50 = 0.0657 nM (pChEMBL 10.180000305175781)
Descriptors: MW 3751.26
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OXPBXFHQSIRUSU-HVSNEVFASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 609.77, ALogP 3.57, HBA 5, HBD 4, PSA 119.64, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: WTECNYCJSDMCDW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564.66, ALogP 2.87, HBA 7, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21
InChIKey: MVBRLFHXFFXQJD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.51, ALogP 8.79, HBA 4, HBD 0, PSA 27.05, QED 0.21
Compound (SMILES): O=S(=O)(c1cc(CNc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: USADNLWLQFJOOY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.29, ALogP 4.04, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C[N+](C)(Cc1ccccc1)CC2.[Br-]
InChIKey: MBNZUNQPEQKJJH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: ZPCSSDNRPJQOPA-HXKXIXNFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.6, ALogP 3.97, HBA 6, HBD 1, PSA 88.14, QED 0.75
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O
InChIKey: POGOIUASGHCZBK-DZGCQCFKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.97, ALogP 3.86, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BUMLYNRSGDYSCP-JPYDVTDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](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(C)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: PQEWSIAVSMDXLM-KJIAAENESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2518.98
Compound (SMILES): C[C@@H](N)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BRMYJHHZBRQLRJ-HYKGQQBESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 549.84, ALogP 7.52, HBA 4, HBD 2, PSA 72.55, QED 0.38
Compound (SMILES): COC(=O)CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: KVYGNVSWAYPDOB-SGEDCAFJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.56, ALogP 5.24, HBA 5, HBD 1, PSA 59, QED 0.34
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2c(Cl)cccc2n1-c1cnn(C)c1
InChIKey: AZRHMXSVSIPUBJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.88, ALogP 4.57, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc([N+](=O)[O-])cc1
InChIKey: ILZIIKVZKMXDQE-KXBFYZLASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.48, ALogP 3.96, HBA 6, HBD 1, PSA 111.01, QED 0.28
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: ISLMUWZWOABKBN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 691.74, ALogP 7.52, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): S=C(SSC(=S)N1CCOC(COc2ccccc2)C1)N1CCOC(COc2ccccc2)C1
InChIKey: UUINTQARRIWSHK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 536.77, ALogP 4.5, HBA 8, HBD 0, PSA 43.4, QED 0.39
Compound (SMILES): CN(CCc1ccc(Cl)cc1Cl)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: CYCAZTRKOUNUPH-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.3, ALogP 2.84, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NO
InChIKey: OJMQTVUKMCAFPD-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 332.69, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cn(CCC3N=CC=N3)c3ccccc23)=C1c1noc2ccccc12
InChIKey: MHCIXCABFWAANH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length recombinant human His-tagged GSK3beta expressed in baculovirus expression system using Ser/Thr 9 peptide substrate by Z'-LYTE assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 423.43, ALogP 3.22, HBA 7, HBD 1, PSA 101.85, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(C(=O)n3cccn3)co2)cc1
InChIKey: GEXFBNAQTYRBJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 269.26, ALogP 2.24, HBA 6, HBD 0, PSA 70.15, QED 0.73
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3Br)cc2c1C
InChIKey: ARVJKUUIGXBHNL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.3, ALogP 4.48, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(F)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: YWHORTHUKKOQBZ-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.54, ALogP 4.22, HBA 6, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: DGYXJDVFKWPKTG-RDUUONDTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1326.57