lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: JUDTUVITIPZDFH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 483.55, ALogP 3.97, HBA 8, HBD 2, PSA 108.5, QED 0.5
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: CCNKMWQPDMCTAM-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 491.62, ALogP 4.96, HBA 8, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2nc(C#N)nc3ccccc23)C1(C)C)c1ccccc1
InChIKey: GIMPURVXYMDEBA-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 496.58, ALogP 4.46, HBA 8, HBD 2, PSA 123.06, QED 0.4
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3sccc23)C1(C)C)c1ccccc1
InChIKey: XXKGDIQXCWLQED-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 477.59, ALogP 4.65, HBA 8, HBD 2, PSA 99.27, QED 0.42
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ccnc(C(F)(F)F)n2)C1(C)C)c1ccccc1
InChIKey: DCOUJDXTRUZIAV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 489.5, ALogP 4.45, HBA 7, HBD 2, PSA 99.27, QED 0.53
Compound (SMILES): Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIKey: ISFDTOJRUMCZKX-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.52, ALogP 3.88, HBA 7, HBD 2, PSA 99.27, QED 0.58
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1
InChIKey: IPZRNWVYAFZMLF-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 475.56, ALogP 3.32, HBA 9, HBD 2, PSA 117.09, QED 0.44
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: DGHHJVFKMVEUBA-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 469.52, ALogP 3.58, HBA 8, HBD 2, PSA 108.5, QED 0.54
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncncc2F)C1(C)C)c1ccccc1
InChIKey: YZTCJPKXCNVMFY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.5, ALogP 3.57, HBA 7, HBD 2, PSA 99.27, QED 0.61
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1CC1c1ccccc1
InChIKey: OAZGQVQGZOYMDV-JRZJBTRGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3ccoc23)C1(C)C)c1ccccc1
InChIKey: GVOXBNWBPNXFLS-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.54, ALogP 3.75, HBA 7, HBD 3, PSA 115.21, QED 0.4
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1
InChIKey: UCDNJCAQEUFACH-YMXDCFFPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.55, ALogP 4.72, HBA 5, HBD 3, PSA 98.83, QED 0.42
Compound (SMILES): COc1nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCCC2C#N)n1
InChIKey: DIJBNVANXQAKQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.59, ALogP 3.16, HBA 9, HBD 3, PSA 147.98, QED 0.45
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(F)c1F
InChIKey: LJIAMQXFSCERQG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 327.29, ALogP 2.89, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): COC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: BUBCYTPLJASONC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.51, ALogP 2.42, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): O=C1C=C(N2CCCCC2)C(c2ccc(N3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1
InChIKey: ZGMJMJGEMCIZHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.55, ALogP 3.86, HBA 5, HBD 1, PSA 64.7, QED 0.66
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCOCC2)cc1
InChIKey: GTIRAGOOFZRGKG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.42, ALogP 2.45, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1cc(F)cc(F)c1F
InChIKey: ZNAAGVDTDSPPLX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 345.28, ALogP 3.03, HBA 3, HBD 1, PSA 66.06, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCNCC5)cccc43)n2)CC1
InChIKey: ZYQTYXAKNPCDLQ-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 1429.6 nM (pChEMBL 5.840000152587891)
Descriptors: MW 469.62, ALogP 2.1, HBA 8, HBD 3, PSA 104.18, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1
InChIKey: LVAWCWUJUNENBB-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 654.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.52, ALogP 4.13, HBA 6, HBD 2, PSA 66.21, QED 0.7
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(O)CC5)cccc43)n2)CC1
InChIKey: UWVMWKPLLYHFSP-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.63, ALogP 2.65, HBA 8, HBD 3, PSA 112.38, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](N(C)S(C)(=O)=O)CC3)n2)CC1
InChIKey: WXVQYEDPGNFMIL-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 525.68, ALogP 2.7, HBA 8, HBD 1, PSA 103.67, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(N)=O)CC5)cccc43)n2)CC1
InChIKey: JSVIYTANQDSALO-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.64, ALogP 1.89, HBA 8, HBD 3, PSA 138.48, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(S(N)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: DSGXJUXVILMFSP-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 548.7, ALogP 1.02, HBA 9, HBD 3, PSA 155.55, QED 0.4
Compound (SMILES): CC(=O)OCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: NFOXBZGEGKBLKK-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 569.69, ALogP 1.9, HBA 10, HBD 2, PSA 138.76, QED 0.39
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: CTUIRZICUURLJC-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.69, ALogP 4.18, HBA 8, HBD 2, PSA 100.35, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: XTEAWRJATFUZSV-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.76, ALogP 2.55, HBA 9, HBD 2, PSA 129.53, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-YGFACIEFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: ACBXKRVHJBHPEG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.69, ALogP 3.54, HBA 8, HBD 2, PSA 109.22, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1
InChIKey: QWMRHTSYBNPHKO-GMKZXUHWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 559.72, ALogP 3.43, HBA 8, HBD 2, PSA 106.83, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: DQYHKJAYIFIGKD-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 626.78, ALogP 2.87, HBA 10, HBD 3, PSA 150.79, QED 0.34
Compound (SMILES): CN(C)CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: DINZXNBPNRMNLE-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 1625.1 nM (pChEMBL 5.789999961853027)
Descriptors: MW 554.72, ALogP 1.9, HBA 9, HBD 2, PSA 115.7, QED 0.43
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CN)CC5)cccc43)n2)CC1
InChIKey: XQCXNDUXSUPQGJ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.67, ALogP 1.3, HBA 9, HBD 3, PSA 138.48, QED 0.42
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@@H](O)C4)CC3)n2)CC1
InChIKey: HSKLQQAXYWFOHP-WXFUMESZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 542.69, ALogP 3.02, HBA 9, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CN(C)CCN([C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1)S(C)(=O)=O
InChIKey: LKHDINCLUXCBHC-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 607.79, ALogP 2.53, HBA 10, HBD 1, PSA 130.7, QED 0.37
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CO)CC3)n2)CC1
InChIKey: FRSYNWVGAXCQQV-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.58, ALogP 2.95, HBA 8, HBD 2, PSA 110.31, QED 0.57
Compound (SMILES): CCO[C@@H]1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-WXFUMESZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): CCO[C@H]1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-HJOGWXRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIKey: BZOFRQXHTNQEIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 4026 nM (pChEMBL 5.389999866485596)
Descriptors: MW 418.55, ALogP 3.83, HBA 6, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIKey: PWNHYYNPMDGJIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 443.56, ALogP 3.73, HBA 7, HBD 1, PSA 90.08, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1
InChIKey: NQDDYGCYNZIMTN-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 510.66, ALogP 3.1, HBA 8, HBD 1, PSA 100.43, QED 0.54
Compound (SMILES): CS(=O)(=O)C[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: PMGJNAWJKVVCRP-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 535.67, ALogP 3, HBA 9, HBD 1, PSA 124.22, QED 0.49
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)n2)CC1
InChIKey: YWOZIRPHAFFPRR-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 671.75, ALogP 4.06, HBA 11, HBD 1, PSA 131.14, QED 0.32
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: WMOAJNNZXGCJHX-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): CCN1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCN(C(=O)CC#N)CC6)cccc54)n3)CC2)CC1
InChIKey: JRIIDXBHSFEQJI-SOAUALDESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 583.74, ALogP 3.12, HBA 9, HBD 1, PSA 113.63, QED 0.45
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1
InChIKey: WMOAJNNZXGCJHX-KDURUIRLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-HDICACEKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: WJQMEPGQOJOERV-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 477.57, ALogP 1.9, HBA 8, HBD 3, PSA 129.61, QED 0.51
Compound (SMILES): NC(=O)C[C@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: OGDCZZKWKHHVSL-VTMVRNBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 633.82, ALogP 3.43, HBA 7, HBD 2, PSA 132.18, QED 0.48
Compound (SMILES): COC[C@H]1CCCN1Cc1ccn(Cc2ccccc2)c(=O)c1O
InChIKey: NOTGHVUMQAEGIV-QGZVFWFLSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: ELISA assay using VEGF.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 328.41, ALogP 2.21, HBA 5, HBD 1, PSA 54.7, QED 0.88
Compound (SMILES): CCOC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: XJJHPWWXXUJROI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 587.71, ALogP 4.5, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: LMFZBCFZUPGXRB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 587.71, ALogP 4.5, HBA 9, HBD 3, PSA 148.09, QED 0.18
Compound (SMILES): Cc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: NQUKAQJMGQBCMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: IRE-1alpha Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1α activity in vitro. Five μl of a reaction mixture comprising 1× reaction buffer (5× reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three μl of a 128 ng/ml IRE-1α preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 μl of an IRE-1α human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2 (BH2) at the 3' end, are added to each well of a control plate. The plates are again spun at 1200 rpm for 30 seconds. Final concentrations for the assay are: 63 nM IRE-1α substrate, 5.82 ng IRE-1α protein, and 2.5 μM test compound. The plates are covered with lids and incubated for one hour at 30° C. The plates are then transferred to an ACQUEST™ microplate reader. Data is analyzed using data analysis software, and the percent activity of IRE-1α is calculated.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.46, ALogP 2.35, HBA 7, HBD 2, PSA 109.08, QED 0.45
Compound (SMILES): CC(C)(O)CCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIKey: KNPYQCPWTWANOG-RUZDIDTESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhbition Assay: For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30 C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta -thiogalactopyranoside. The Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel. The gel was washed with 20 mmol/L HEPES-NaOH, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 ug/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0). The eluted fractions containing FLAG-Tagged protein were pooled, dialyzed against 20 mmol/L HEPES-NaOH, 150 mmol/L sodium chloride.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 503.52, ALogP 4.09, HBA 6, HBD 3, PSA 110.6, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1
InChIKey: GWMUISILSXOPNB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 675.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 299.8, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1
InChIKey: LQAFCQOIRLFSLX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 384.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.77, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Clc1ccc(C23CCN(Cc4cc(-c5ccc6ncnn6c5)ccc42)C3)cc1
InChIKey: HZUHEVWACVPCEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 339.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.89, ALogP 4.56, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): FC(F)(F)c1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)C3)cn12
InChIKey: LXQRBRXJAMSDSI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.88, ALogP 5.57, HBA 4, HBD 0, PSA 33.43, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: PVPLKGUBRLAGAF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 415.85, ALogP 5.32, HBA 3, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): FC(F)Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: UBFYHGZTRDBAOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.86, ALogP 4.9, HBA 4, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: NQZVQAKLVZGMOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.85, ALogP 4.01, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): [C-]#[N+]c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)cc1
InChIKey: APOHGRUBKIYISF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.88, ALogP 6.06, HBA 1, HBD 0, PSA 7.6, QED 0.5
Compound (SMILES): Clc1ccc(C23CCN(Cc4cc(-c5ccc6ncnn6c5)ccc42)C3)cc1Cl
InChIKey: YZTRIEWOXRNWOV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.33, ALogP 5.21, HBA 4, HBD 0, PSA 33.43, QED 0.45
Compound (SMILES): O=c1[nH]c2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)c(Cl)c4)C3)cc2o1
InChIKey: DVONUWHZWNLFQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.33, ALogP 5.6, HBA 3, HBD 1, PSA 49.24, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)CC1
InChIKey: CSAJSGHGBPMKBX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 881.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)CC1
InChIKey: RPNWMLLBQPFWML-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.8, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): FC(F)Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIKey: FZFWHCGLHYASKK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 264.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.88, ALogP 5.29, HBA 4, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIKey: YJYMMJSBCVZBHP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 383.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.9, ALogP 5, HBA 3, HBD 0, PSA 29.02, QED 0.63