lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-UTUOFQBUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HMJUPPDIEBZXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 270.34, ALogP 2.91, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYIDMIPBBSZNSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.36, ALogP 2.95, HBA 4, HBD 2, PSA 66.73, QED 0.78
Compound (SMILES): C[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: ODKRLHFQINJCSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 298.39, ALogP 3.65, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): OC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: RSHHUIIGMVULDH-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 367.38, ALogP 3.17, HBA 5, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: JRWILHWFQCKSTH-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 338.42, ALogP 2.52, HBA 6, HBD 2, PSA 93.76, QED 0.76
Compound (SMILES): CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIKey: XXFZOVSPBCEWTB-VUUHIHSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: FTGUWURNNBVUBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.47, ALogP 3.49, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: PVZRBQHDDWNKDW-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.46, ALogP 4.87, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: GHYZGSZITPRQRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.47, ALogP 3.22, HBA 7, HBD 4, PSA 118.64, QED 0.34
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3(F)F)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: WTEGSNARHOVIJM-NUHJPDEHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.41, ALogP 4.12, HBA 6, HBD 4, PSA 107.2, QED 0.39
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Activity was measured using a final concentration of 3 μM of the fluorescence-quenched substrate Q-C(HSO3)-Ile-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca, where Q=2-nitro-5-amino benzoic acid and Mca=7-methoxy-4-coumarinyl acetic acid. Catalytic turnover was monitored in a Spectramax Gemini fluorescence plate reader (Molecular Devices) in black 96-well microplates using excitation/emission wavelength of 325 nm and 400 nm, respectively. Fluorescence increase was followed for 15 min, in 1 minute's intervals. The fluorescence/time slopes were calculated from duplicate wells and from wells without inhibitor and the IC50 values were calculated using a logistic 4-parameter model.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.33, ALogP 1.94, HBA 7, HBD 2, PSA 126.28, QED 0.82
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: XZRLHXIFWZKMCO-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.77, ALogP 2.59, HBA 7, HBD 2, PSA 126.28, QED 0.78
Compound (SMILES): CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C1(F)F
InChIKey: VZKPBWICQCZMIB-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.82, ALogP 3.37, HBA 7, HBD 2, PSA 126.28, QED 0.73
Compound (SMILES): COCC[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)OCC1(F)F
InChIKey: PSPGXNMAHYIESQ-LJQANCHMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 448.41, ALogP 2.26, HBA 8, HBD 2, PSA 135.51, QED 0.69
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: LOLRSSGXRIPFCB-OAHLLOKOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.76, ALogP 3.74, HBA 6, HBD 2, PSA 102.49, QED 0.67
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: CGFNKFZCIRBOAD-OAHLLOKOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.2, ALogP 3.37, HBA 6, HBD 2, PSA 102.49, QED 0.77
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(OCC(F)F)nc3N)ccc2F)N=C(N)OCC1(F)F
InChIKey: FKUWIXCLOXGDMB-MRXNPFEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.35, ALogP 1.68, HBA 9, HBD 3, PSA 150.63, QED 0.55
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: PUANGZKWYIUWGX-CQSZACIVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition Assay: Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well into 96-well microtiter plates and cultivated for 24 hours in DMEM cell culture medium containing 10% FCS. The test compound is added to the cells at various concentrations, and the cells are cultivated for 24 hours in the presence of the test compound. The supernatants are collected, and the concentration of amyloid peptide 1-40 is determined using state of the art immunoassay techniques, for example sandwich ELISA, homogenous time-resolved fluorescence (HTRF) immunoassay, or electro-chemiluminescence immunoassay. The potency of the compound is calculated from the percentage of inhibition of amyloid peptide release as a function of the test compound concentration.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.74, ALogP 2.91, HBA 7, HBD 2, PSA 107.42, QED 0.71
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
InChIKey: QSGKPYRFWJINEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.28, ALogP 5.26, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIKey: OTKQTETZDVGXBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) incubated for 120 mins
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 379.4, ALogP 3.68, HBA 9, HBD 2, PSA 102.24, QED 0.41
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
InChIKey: WYEVMOFRKALLJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) incubated for 120 mins
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 365.42, ALogP 3.96, HBA 8, HBD 2, PSA 93.01, QED 0.42
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1
InChIKey: ZKGOFDAUIALGLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36
Compound (SMILES): Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UJMOODAIQZBRDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: HCNDCTPUDCZMLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 335.37, ALogP 3.18, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: LTGMTZWRANBXGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.56, ALogP 4.02, HBA 7, HBD 4, PSA 131.42, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: FVAPHAVJOTYNMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.64, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2C)no1
InChIKey: MZOIOQHNRFBXRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.59, ALogP 4.33, HBA 7, HBD 4, PSA 131.42, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2Cl)no1
InChIKey: MCTMTSDANQESNV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.01, ALogP 4.67, HBA 7, HBD 4, PSA 131.42, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: GUEYLTKEGFGDCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.66, ALogP 5.73, HBA 7, HBD 4, PSA 137.41, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: IJYDTCORQZBRMY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.65, ALogP 4.97, HBA 8, HBD 4, PSA 146.64, QED 0.22
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: TULDPDLFHDYJMU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.67, ALogP 5.01, HBA 7, HBD 4, PSA 131.42, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: TXWGCUMZODJNKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.68, ALogP 5.28, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: AEOFEGDYORZHFE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.7, ALogP 5.31, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccccc1
InChIKey: KABXDGRHTDMABC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.62, ALogP 4.36, HBA 6, HBD 4, PSA 120.61, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: RPUVCLOEZQLZPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 523.64, ALogP 4.4, HBA 5, HBD 4, PSA 105.39, QED 0.27
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(F)cc1
InChIKey: IIWNWGTVQWYQGV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 558.61, ALogP 4.5, HBA 6, HBD 4, PSA 120.61, QED 0.23
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(Cl)cc1
InChIKey: VWMMGKJBLQKXLI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.07, ALogP 5.02, HBA 6, HBD 4, PSA 120.61, QED 0.21
Compound (SMILES): Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: KZOKUOXISXMSOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.59, ALogP 3.7, HBA 7, HBD 4, PSA 131.42, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: GEDYWUPVBNHAFW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.68, ALogP 4.65, HBA 8, HBD 4, PSA 146.64, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
InChIKey: DVJRDKAXQCFWKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) transfected in insect sf9 cells after 120 mins by wallac counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.7, ALogP 4.68, HBA 7, HBD 4, PSA 131.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: ZQVJTXFHNNTZEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.58, ALogP 4.31, HBA 7, HBD 4, PSA 114.1, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: RUZPCSRYDHCWLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.58, ALogP 3.29, HBA 9, HBD 4, PSA 140.13, QED 0.3
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: CTKQPPMTGQKFRE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.66, ALogP 4.28, HBA 9, HBD 4, PSA 140.13, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: JFOZUFLYZRDCRJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.61, ALogP 2.65, HBA 10, HBD 5, PSA 160.36, QED 0.22
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: PJQVRCVOTATLHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 574.69, ALogP 3.64, HBA 10, HBD 5, PSA 160.36, QED 0.2
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: DCPLEPZZUMGUJX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 530.64, ALogP 3.94, HBA 9, HBD 5, PSA 148.92, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: PLOGBNQOJBYSRB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.03, ALogP 4.3, HBA 7, HBD 5, PSA 122.89, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YGMCKHXDPSZHKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.59, ALogP 4.72, HBA 5, HBD 4, PSA 105.39, QED 0.31
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: ZTCBHJYWVCQSHJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.54, ALogP 3.22, HBA 5, HBD 4, PSA 105.39, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)NC5CC5)cc4)n[nH]3)cc2)CC1
InChIKey: XOEGJJMMZVWIBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.55, ALogP 3.36, HBA 5, HBD 4, PSA 105.39, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)N5CCCC5)cc4)n[nH]3)cc2)CC1
InChIKey: OOOZWRINELDAHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.58, ALogP 3.71, HBA 5, HBD 3, PSA 96.6, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccn5)cc4)n[nH]3)cc2)CC1
InChIKey: SDKZHBFUPPRZJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.58, ALogP 4.12, HBA 6, HBD 4, PSA 118.28, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: FDDALZCZBKBAAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.58, ALogP 4.12, HBA 6, HBD 4, PSA 118.28, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)s1
InChIKey: DGTDBYGGVLUJOO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) transfected in insect sf9 cells after 4 hrs by wallac counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.63, ALogP 4.49, HBA 7, HBD 4, PSA 118.28, QED 0.3
Compound (SMILES): CN1CC[C@@]2(Cc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GVSBGUZFIJPVRO-RBUKOAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.38, ALogP 2.97, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: RCEICSWGMGYSKW-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 309.41, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GIVDJBBSPVWSPW-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN1CC[C@@]2(CCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: FYZPVGUGRCYTCU-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.46, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CC[C@@]2(CCCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: GDNOHCHHQSYSDA-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3O[C@H]2C1
InChIKey: INCFQRUWTDRKPR-STQMWFEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: MBSANIMQXDBICP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RBAHIIPVJVMACF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
InChIKey: GMIZZEXBPRLVIV-SECBINFHSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.26, ALogP 1.94, HBA 7, HBD 2, PSA 86.06, QED 0.71
Compound (SMILES): CCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WQMCVZIZCXEJMB-GJZGRUSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: BPAMAOVHWMTJIJ-HOTGVXAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: JPLQSWFYNNAWRS-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CN1CC[C@@]2(CCc3ccc(F)cc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: PUKKIOKZFIYPLH-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3F)c3cc(O)ccc3O[C@H]2C1
InChIKey: HTWSOMFMEXMKFG-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.4, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VLHLEVKJVUXSNX-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 399.53, ALogP 4.97, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: CWMKMTKSZKCCKL-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: HQNQNLPPHFASRT-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: MZECNVZIHKKHMP-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.52, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: MGCRXQZEMWZLPL-SVBPBHIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: UOEDUDFJERAGOF-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): C=CCN1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: UUJPNUHOKLCQHR-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.45, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: CUVNYOJIQGJKFG-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: BOQWEYOMFQQLCU-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 5.99, HBA 3, HBD 1, PSA 32.7, QED 0.48
Compound (SMILES): CCc1c2c(nc3ccc(OCc4cn(CCCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FGSUPLOLVHHRHH-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 630.7, ALogP 3.66, HBA 12, HBD 3, PSA 170.69, QED 0.08
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1
InChIKey: HNRWFFAFRXKVJM-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.62, ALogP 2.71, HBA 12, HBD 3, PSA 170.69, QED 0.09
Compound (SMILES): O=C1C=CC(=O)N1c1ccncc1
InChIKey: BTSOSPLPKKKCCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiolcholine iodide as substrate incubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 174.16, ALogP 0.51, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1
InChIKey: FAFWJMNGAWQHOH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of GST-fused TIE2 (unknown origin) using poly[Glu:Tyr] as substrate assessed as phosphotyrosine level by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.49, ALogP 5.28, HBA 6, HBD 3, PSA 114.93, QED 0.34
Compound (SMILES): CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIKey: BAABCALYOOIAEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 5.12, HBA 6, HBD 3, PSA 114.93, QED 0.37