lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC/C(CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)=N\O
InChIKey: YIDCCLXYFLNYHA-QRQIAZFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 3.66, HBA 10, HBD 1, PSA 107.12, QED 0.23
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1
InChIKey: WEVPNKITDWKLNV-VQHVLOKHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.39, ALogP 3.59, HBA 4, HBD 3, PSA 118.87, QED 0.7
Compound (SMILES): CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O
InChIKey: HXZPYZWICHZKRL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.62, ALogP 3.17, HBA 7, HBD 3, PSA 149.53, QED 0.16
Compound (SMILES): Cc1nc(NCCCCCCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: UHHSKEMLNIATAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 518.04, ALogP 5.07, HBA 9, HBD 5, PSA 141.16, QED 0.13
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
InChIKey: MMNDBWXSYKZKAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB were tested in Z′-Lyte assays. All assays were performed with ATP concentrations of Km for each kinase. BRD4_1 binding was tested using an AlphaScreen assay. All protocols are available from Life Technologies.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 561.67, ALogP 3.34, HBA 8, HBD 2, PSA 127.84, QED 0.44
Compound (SMILES): O=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1
InChIKey: KKPOBHHCNGNCLR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)C(N)=O)c1
InChIKey: HZVSBPHWYBQBIP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.06, HBA 8, HBD 1, PSA 108.39, QED 0.48
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)C1
InChIKey: YPFGMVKCTXWLSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human N-terminal His-tagged JAK1 catalytic domain (837 to 1142 residues) expressed in baculovirus infected insect cells assessed as decrease in phosphorylation of biotinylated peptide substrate after 1 hr in presence of 1 mM ATP by HTRF method
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 517.6, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: XDCOYBQVEVSNNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activation of human S1PR4 expressed in CHO cells assessed as suppression of forskolin-induced intracellular cAMP level measured after 15 mins by ELISA
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 23090 nM (pChEMBL 4.639999866485596)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: JRNSVVDDKAJZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant His-tagged KIT cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
InChIKey: YGAQJVYCLILFBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 348.35, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): COc1ccc2c(n1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: RWAVDFHFFDMSHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN)c21
InChIKey: JIPWXCWXQYQCQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.33, ALogP 3.34, HBA 3, HBD 2, PSA 63.93, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
InChIKey: ZNBZVAGNLWMGJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.38, ALogP 4.35, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CNC(C)=O)c21
InChIKey: RJJPKHZEICLSQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YVNZYSGUYVVTLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 500, ALogP 4.41, HBA 6, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)C(=O)NO)cc1
InChIKey: YEVVFVQVGXPEQO-YYACYCFASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay
Measurement: Ki = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1359.63
Compound (SMILES): FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
InChIKey: LETPPZNSGLCXSE-GDBMZVCRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.85, ALogP 5.54, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UHOPJKMQVDXYAV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: SXABNFMIJZBSPG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1Cl
InChIKey: MJNIHQSWWWZHAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: VLMFJLCDTHAPTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 524.57, ALogP 4.6, HBA 6, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CO)c4)nc3c2)c1
InChIKey: FDEHCJCKFIQBIS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 3.41, HBA 9, HBD 2, PSA 105.76, QED 0.36
Compound (SMILES): CC(C)C1c2nn(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: HFGCUOYYZKNQLX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor transcription activity by luciferase reporter gene assay
Measurement: EC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.53, ALogP 2.79, HBA 9, HBD 2, PSA 121.44, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YHMCTXHAEKLNNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.61, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2c(Cl)cccc12
InChIKey: IHIFOLMKXWCSNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Cytochrome P450 Inhibition: Protocol 2: Stock solution for NCEs (test articles) and standard inhibitors were prepared at a concentration of 20 mM in DMSO. Stock solutions were diluted with DMSO to get substocks which were further diluted 10-fold in 80:20 MeCN:water to obtain intermediate substocks. Working stocks were prepared by diluting the intermediate substocks 50-fold in buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.46, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIKey: BRJXJOWXAFLRTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL21
Assay: Antagonist activity at mouse CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in presence of coelenterazine H by chemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.57, ALogP 2.84, HBA 5, HBD 2, PSA 110.99, QED 0.57
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C1
InChIKey: URZTUPHCTRTLJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human N-terminal His-tagged JAK2 catalytic domain (828 to 1132 residues) expressed in baculovirus infected insect cells assessed as decrease in phosphorylation of biotinylated peptide substrate after 1 hr in presence of 1 mM ATP by HTRF method
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 565.56, ALogP 4.34, HBA 8, HBD 2, PSA 127.99, QED 0.36
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): CCC1CNC(=O)c2cc(-c3cccc4cc(C)c(Nc5ccccc5)nc34)[nH]c21
InChIKey: UGSZUXSPYQGPRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction. Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 μM. A reference compound was included on each assay plate in order to validate that plate; on one plate of every assay run, two additional reference compounds were included. The final buffer conditions were as follows: 60 mM Hepes, pH 7.0, 0.05% BSA, 2 mM DTT. Incubations were carried out at RT (22° C.) for 2 h for Pim-1, 1 hour and 30 min for Pim-3, and 45 min for Pim-2. The reaction was stopped by the addition of 3 mM EDTA, and fluorescence was measured by an HTRF® Rubystar microplate reader.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.49, ALogP 5.52, HBA 3, HBD 3, PSA 69.81, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(C)c3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIKey: VWWPNEKICNPIFM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin-induced human insulin receptor autophosphorylation expressed in mouse NIH-3T3 cells preincubated for 2 hrs followed by insulin induction measured after 15 mins by DELFIA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 758.87, ALogP 8.51, HBA 10, HBD 2, PSA 109.15, QED 0.14
Compound (SMILES): COc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: VUZFQBIKLRQDMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.63, ALogP 3.24, HBA 11, HBD 0, PSA 120.5, QED 0.27
Compound (SMILES): COC/C(CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)=N\O
InChIKey: YIDCCLXYFLNYHA-QRQIAZFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 3.66, HBA 10, HBD 1, PSA 107.12, QED 0.23
Compound (SMILES): CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O
InChIKey: HXZPYZWICHZKRL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 548.62, ALogP 3.17, HBA 7, HBD 3, PSA 149.53, QED 0.16
Compound (SMILES): Cc1nc(NCCCCCCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: UHHSKEMLNIATAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 518.04, ALogP 5.07, HBA 9, HBD 5, PSA 141.16, QED 0.13
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1
InChIKey: MMNDBWXSYKZKAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ and PI3K-δ were tested in ADAPTA assays. Activity against AURKB and AURKB were tested in Z′-Lyte assays. All assays were performed with ATP concentrations of Km for each kinase. BRD4_1 binding was tested using an AlphaScreen assay. All protocols are available from Life Technologies.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 561.67, ALogP 3.34, HBA 8, HBD 2, PSA 127.84, QED 0.44
Compound (SMILES): O=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1
InChIKey: KKPOBHHCNGNCLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)C(N)=O)c1
InChIKey: HZVSBPHWYBQBIP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.06, HBA 8, HBD 1, PSA 108.39, QED 0.48
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)C1
InChIKey: YPFGMVKCTXWLSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human N-terminal His-tagged JAK2 catalytic domain (828 to 1132 residues) expressed in baculovirus infected insect cells assessed as decrease in phosphorylation of biotinylated peptide substrate after 1 hr in presence of 1 mM ATP by HTRF method
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 517.6, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): N#Cc1cc2ccncc2c2[nH]c3ccccc3c12
InChIKey: LKROTCXRJRCMTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D7 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): COc1cccc2[nH]c3c4ccncc4cc(C#N)c3c12
InChIKey: DSISPBFCWKLZEA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of human recombinant full length N-terminal GST/N-terminal His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D7 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.35, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): COc1ccc2c(n1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: RWAVDFHFFDMSHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 274.28, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN)c21
InChIKey: JIPWXCWXQYQCQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.33, ALogP 3.34, HBA 3, HBD 2, PSA 63.93, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
InChIKey: ZNBZVAGNLWMGJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.38, ALogP 4.35, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CNC(C)=O)c21
InChIKey: RJJPKHZEICLSQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YVNZYSGUYVVTLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500, ALogP 4.41, HBA 6, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UHOPJKMQVDXYAV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: VLMFJLCDTHAPTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.57, ALogP 4.6, HBA 6, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CO)c4)nc3c2)c1
InChIKey: FDEHCJCKFIQBIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.55, ALogP 3.41, HBA 9, HBD 2, PSA 105.76, QED 0.36
Compound (SMILES): CC(C)C1c2nn(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: HFGCUOYYZKNQLX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding domain expressed in HEK293 cells assessed as modulation of receptor transcription activity by luciferase reporter gene assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.53, ALogP 2.79, HBA 9, HBD 2, PSA 121.44, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YHMCTXHAEKLNNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 481.56, ALogP 4.61, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2c(Cl)cccc12
InChIKey: IHIFOLMKXWCSNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Cytochrome P450 Inhibition: Protocol 2: Stock solution for NCEs (test articles) and standard inhibitors were prepared at a concentration of 20 mM in DMSO. Stock solutions were diluted with DMSO to get substocks which were further diluted 10-fold in 80:20 MeCN:water to obtain intermediate substocks. Working stocks were prepared by diluting the intermediate substocks 50-fold in buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.46, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIKey: BRJXJOWXAFLRTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL21
Assay: Antagonist activity at mouse CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in presence of coelenterazine H by chemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.57, ALogP 2.84, HBA 5, HBD 2, PSA 110.99, QED 0.57
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): COc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: VUZFQBIKLRQDMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.63, ALogP 3.24, HBA 11, HBD 0, PSA 120.5, QED 0.27
Compound (SMILES): COC/C(CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1)=N\O
InChIKey: YIDCCLXYFLNYHA-QRQIAZFYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.51, ALogP 3.66, HBA 10, HBD 1, PSA 107.12, QED 0.23
Compound (SMILES): CC(C)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)N(O)C=O
InChIKey: HXZPYZWICHZKRL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 548.62, ALogP 3.17, HBA 7, HBD 3, PSA 149.53, QED 0.16
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)C(N)=O)c1
InChIKey: HZVSBPHWYBQBIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.48, ALogP 3.06, HBA 8, HBD 1, PSA 108.39, QED 0.48
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F
InChIKey: JCSJNNBJTFWLCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: UZHICMGVAYPCLG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.32, ALogP 3.72, HBA 4, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: XLFNLJYGUOLEJS-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human recombinant full length His-tagged PDK1 expressed in baculovirus expression system
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.45, ALogP 4.24, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C(OC)C2CC2)c1
InChIKey: KZKWCIQVXAKUIX-WZWQRFCSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.64, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: FXJNCIZGQFVQLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D7 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 367.78, ALogP 4.98, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61