lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: Inhibition of mouse GR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human GST-tagged CLK3 expressed in baculovirus expression system by lantha screen kinase binding assay
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: The compounds of the invention can be tested for their ability to inhibit LSD1. The ability of the compounds of the invention to inhibit LSD1 can be tested as follows. Human recombinant LSD1 protein was purchased from BPS Bioscience Inc (catalog reference number 50100: human recombinant LSD1, GenBank accession no. NM_015013, amino acids 158-end with N-terminal GST tag, MW: 103 kDa). In order to monitor LSD1 enzymatic activity and/or its inhibition rate by our inhibitor(s) of interest, di-methylated H3-K4 peptide (Anaspec) was chosen as a substrate. The demethylase activity was estimated, under aerobic conditions, by measuring the release of H2O2 produced during the catalytic process, using the Amplex Red hydrogen peroxide/peroxidase assay kit (Invitrogen).Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of at least eight 3-fold serial dilutions of the respective inhibitor (e.g., from 0 to 75 uM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in duplicate. After leaving the enzyme interacting with the inhibitor, KM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 30 minutes at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 5 extra minutes at room temperature in the dark. A 1 uM H2O2 solution was used as a control of the kit efficiency. The conversion of the Amplex Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure level of H2O2 produced in the absence and/or in the presence of inhibitor. The maximum demethylase activity of LSD1 was obtained in the absence of inhibitor and corrected for background fluorescence in the absence of LSD1. The IC50 value of each inhibitor was calculated with GraphPad Prism Software.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as increase in thermal stabilization by measuring change in melting temperature at 55 degreeC incubated for 60 mins by CETSA assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inhibition of human RORbeta
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of full length recombinant human GST-tagged CLK4 expressed in baculovirus expression system by lantha screen kinase binding assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of human SF-1 receptor
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Myosin light chain kinase 2, skeletal/cardiac muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R3
Assay: Inhibition of full length recombinant human N-terminal GST-tagged MLCK expressed in baculovirus expression system by lantha screen kinase binding assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of human RORalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
InChIKey: ZFGAUFCQRUSRCF-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in HEK293 cells coexpressing full length human EGFP-tau protein assessed as reduction in tau-Thr212 phosphorylation incubated overnight by immunofluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using H3K4me2 as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Amplex Red reagent based fluorescence microplate reader analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 28310 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measured after 20 mins by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD (265 to 507 residues) expressed in sf9 cells assessed as corepressor peptide recruiting activity by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.52, ALogP 3.94, HBA 7, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: QRUAIHIOEIIASP-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.2, ALogP 4.4, HBA 6, HBD 2, PSA 76.5, QED 0.71
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LDEQBBIONCPIJZ-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1
InChIKey: WOWHHQWBSOFGPY-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 337.46, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc3c(c2)[nH]c2ccccc23)CC1
InChIKey: VCYGJFJKSCACCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.59, ALogP 5.02, HBA 5, HBD 2, PSA 69.83, QED 0.35
Compound (SMILES): COc1ccc(/C=C2\NC(=S)NC2=O)c(OC)c1
InChIKey: JHMBQVSJISJQIR-UITAMQMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 264.31, ALogP 1.05, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(O)CCC1(c2ccc(Cl)cc2)CCN(C2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: CIZFTPFLEYXVGO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 612.1, ALogP 7.16, HBA 5, HBD 2, PSA 85.35, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
InChIKey: UAXHPUSKEWEOAP-DJKKODMXSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 5, PSA 122.38, QED 0.22
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(CC3CCCCC3)on2)COc2ccccc21
InChIKey: DSXDWWSCVQGTED-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.45, ALogP 2.95, HBA 5, HBD 1, PSA 84.67, QED 0.88
Compound (SMILES): Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIKey: XMSLRELXMCKGCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.86, ALogP 4.74, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(C#N)cc2cc(-c3ccccc3)nn12
InChIKey: RKYQCDRFPQMDDM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 3.12, HBA 6, HBD 1, PSA 96.21, QED 0.61
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C4CCCC4)n2)C3=O)ccc2c1COC2=O
InChIKey: DTRJTUIGSVEZJX-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 506.6, ALogP 2.89, HBA 8, HBD 1, PSA 104.97, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Cl)sc2c1CCCCC2
InChIKey: QKPNOIIDISJFRP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.89, ALogP 5.35, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): CC1(C)C=Cc2cc3cc(-c4ccc(O)cc4O)c(=O)oc3cc2O1
InChIKey: BUIUNDUERSTKCN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: LOKPDNFZCCLACZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 385.5, ALogP 5.56, HBA 4, HBD 3, PSA 90.39, QED 0.33
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N4CCCC4)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: QUNKBIZCLBZCIX-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 621.09, ALogP 4.89, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIKey: NKLNQPKAQOZYMO-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.37, ALogP 2.19, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): Cc1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: NUKVTPRZKNCJIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.42, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIKey: XXFDMGXYEIKFNZ-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): NC1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CCC(N)C5)cc4o3)cc2)C1
InChIKey: BIAMYZCEEUPXLJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.63, ALogP 3.1, HBA 8, HBD 2, PSA 103.01, QED 0.4
Compound (SMILES): c1ccc(COc2ccc3[nH]cc(Cc4c[nH]c5ccc(OCc6ccccc6)cc45)c3c2)cc1
InChIKey: UMDWFMPGQLTSFR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 7.4, HBA 2, HBD 2, PSA 50.04, QED 0.25
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)c1
InChIKey: DLJLBDQLJZDDOH-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.95, ALogP 7.11, HBA 4, HBD 3, PSA 86.21, QED 0.25
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c12
InChIKey: MJDGTEDIUFSUBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.45, ALogP 5.73, HBA 3, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GGNCXDZSPQUNOD-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: GPBOEJPEDBJLHE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.34, ALogP 3.44, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCCCC(=O)O)cc1.Cl.Cl
InChIKey: MUWWIWLEVRAHKA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.5, ALogP 4.04, HBA 5, HBD 2, PSA 102.51, QED 0.49
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: LQANMLZZZONKCX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 15595.53 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HXCCVHJPYCRHIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.84, ALogP 6.28, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1F
InChIKey: COSNUMTYCHOHBI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.34, ALogP 3.74, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(O)c1cc(Oc2nc3cc(C#Cc4ccccc4)c(Cl)cc3[nH]2)ccc1Cl
InChIKey: IRBIGNTWCNZADA-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.26, ALogP 5.76, HBA 3, HBD 2, PSA 75.21, QED 0.41
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1-c1nc2cccc3c2n(c1=O)C(c1ccccc1)CO3
InChIKey: ZNODOLFSZOXKTE-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 400.39, ALogP 3.54, HBA 7, HBD 1, PSA 113.28, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KNRRLYBLHHQBTM-RMKNXTFCSA-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 preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 516.65, ALogP 5.35, HBA 6, HBD 3, PSA 85.94, QED 0.14
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(Cl)c2)cn2ncnc12
InChIKey: HYZNKIXBJUWQKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.76, ALogP 3.36, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: YJXKJVSKHZXDHL-CEAXSRTFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.44, ALogP 0.65, HBA 6, HBD 3, PSA 117.22, QED 0.51
Compound (SMILES): COc1ccccc1N1CC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)C1
InChIKey: AZLZBFGPTAMGJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 37579 nM (pChEMBL 4.420000076293945)
Descriptors: MW 463.65, ALogP 4.58, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): CCOCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KNVXIJCGLTZOLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.62, ALogP 3.72, HBA 6, HBD 2, PSA 106.62, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)nc1
InChIKey: ZARVQOWXZICWEQ-ASJBQDMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 553.68, ALogP 3.51, HBA 7, HBD 2, PSA 139.89, QED 0.55
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: NCKTWZOVQZDRRA-ISIUZIGASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.95, ALogP 8.32, HBA 5, HBD 2, PSA 105.47, QED 0.31
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: PTVLTDYMVNDTHD-DGPALRBDSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.65, ALogP 4.99, HBA 4, HBD 0, PSA 12.96, QED 0.5
Compound (SMILES): O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cc(Br)ccc1O
InChIKey: FYUAMZSVIOKQMQ-LIMNOBDPSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.17, ALogP 4.84, HBA 5, HBD 2, PSA 79.51, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccccc1Cl
InChIKey: OECOHSGSPYMREU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.77, ALogP 6.79, HBA 4, HBD 1, PSA 68.29, QED 0.34
Compound (SMILES): CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: YWEINRYHRWHUBI-VLGXOXMCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 755.92, ALogP 1.01, HBA 8, HBD 8, PSA 236.07, QED 0.07
Compound (SMILES): CCCCCCCCNC(c1cccc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: PHTVJNPPTSWZSO-ZENAZSQFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.45, ALogP 3.62, HBA 6, HBD 4, PSA 155.79, QED 0.14
Compound (SMILES): Clc1ccc(CNc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: UDRONCPPXHIFAY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: UOBWLOJXJRNRRX-BBIJQLHNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1481.8
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4CC4)c4ccccc34)c2cc1OC
InChIKey: KZXCJUFVPOHKEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 430.46, ALogP 4.88, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccs3)c2c1N
InChIKey: TYJBYGMGVSFXRL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.61, ALogP 5.03, HBA 8, HBD 1, PSA 87.75, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCn1cc(COc2cc(=O)oc3ccccc23)nn1
InChIKey: SIDQATYLALSAEG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 2 mins by spectrophotometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.42, ALogP 2.2, HBA 9, HBD 0, PSA 116.76, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
InChIKey: RJQYGCGMQYVVIB-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.45, ALogP 3.29, HBA 6, HBD 2, PSA 106.84, QED 0.5
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
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](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)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: KVMQQQQDTSXOLN-VTWSTLNFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1204.4
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(F)c2)no1
InChIKey: VCBUDGIVHSXMPG-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 248.26, ALogP 3.19, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(Br)c2)CC[C@]314
InChIKey: VBNUIAADDQWODP-JKKCREDMSA-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 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 655.57, ALogP 4.13, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): Cc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)n1
InChIKey: YFWDNFXIXONSOG-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.56, ALogP 2.85, HBA 8, HBD 1, PSA 78.79, QED 0.75
Compound (SMILES): Cc1cc(OCCCn2c(C(=O)N3CCCCC3)cc3ccc(OCc4ccccc4C(=O)O)cc32)cc(C)c1Cl
InChIKey: VCLWBHSWYDTQJD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.1, ALogP 7.28, HBA 5, HBD 1, PSA 81, QED 0.2
Compound (SMILES): Oc1cccc(C2CC3CCC(C2)N3CCCc2ccccc2)c1
InChIKey: AKHZTZTXFUYYJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)Nc1cc(-c2csc(S(N)(=O)=O)c2)no1
InChIKey: OAXXTLQPXFSIMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 287.32, ALogP 1.01, HBA 6, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3cccc(CCC(=O)O)c3)ccc12
InChIKey: ZCQRQXPPYJXTFH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1cccc(Cl)c1
InChIKey: OJFGNMGXEFFWDC-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 410.86, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(CO)C1
InChIKey: CTMRVMRGHADDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.47, ALogP 3.36, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: FAIWYBGWPKDNIJ-SNDJDQCESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 519.91, ALogP 4.2, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): CCCCCCNC(=O)n1nnc2ccccc21
InChIKey: CWNPCDDKESBHOG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 246.31, ALogP 2.57, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: LHQYJFMEVSYGBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)NCCCCCNC(=O)c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: KEXNDQHHSRPGMN-KQWNVCNZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06