lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2cnn(CCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: SLRFMWZADWPTCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cnn(CCCc3ccccc3)c2c2nc(-c3ccco3)nn12
InChIKey: XVPZIZMCZVRQNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(C)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: IORKPLVQKDZOMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21
InChIKey: ZAVIFQMSACOIGK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: PCKMSZPDNZRROL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: WITHCVZZZSWRQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: YNPWLGCKDUFABF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): CCCn1cc2nc(N)n3nc(-c4ccco4)nc3c2n1
InChIKey: ZAZPRMLVZGANMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Nc1nc2cn(CCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: DVVJRAYQCKIHRD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 345.37, ALogP 2.56, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Nc1nc2cn(CCCc3ccccc3)nc2c2nc(-c3ccco3)nn12
InChIKey: MTHYDGIDFZWZRZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: CZFJGXTZYVGVHN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1
InChIKey: QSRHFDVVIAWOBB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: RAZBLCNSYCEXMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)nc3c3nc(-c4ccco4)nn23)cc1
InChIKey: XWFPABOZDIPVNP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cn1ncc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3c21
InChIKey: PVBJDBLCPLGLCH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 337.39, ALogP 3.02, HBA 8, HBD 1, PSA 86.07, QED 0.62
Compound (SMILES): Cn1ncc2nc(N3CCOCC3)n3nc(-c4ccco4)nc3c21
InChIKey: IBTVWJBTRQGRMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CN1CCN(c2nc3cnn(C)c3c3nc(-c4ccco4)nn23)CC1
InChIKey: DGFOJUXGIXXUMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1ncc2nc(N3CCN(c4ccccc4)CC3)n3nc(-c4ccco4)nc3c21
InChIKey: TUNDWJHORKLNNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 2.6, HBA 9, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: PTSASYUIHCGRFT-VQHVLOKHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 using carboxyfluorescein-labeled peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: ALVVXSSFOOYRDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocytes using acetylthiocholine as substrate by Ellman method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 3.81, HBA 4, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: CQKHENXHLAUMBH-JKNOJPNLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.31, ALogP 0.31, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-QZKOUSHUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-KAOXEZKKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: UQYNRUGJGAGAFC-QVMZXLCESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.45, ALogP -2.9, HBA 13, HBD 7, PSA 208.74, QED 0.2
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C(O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): C1=CCN(CCc2ccccc2)CC1
InChIKey: YIOOFSFSYIFVGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Uncompetitive inhibition of human recombinant MAO-A assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 187.29, ALogP 2.49, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): Clc1ccc(OCCCN2CC=CCC2)c(Cl)c1
InChIKey: BDBKTQWAORGGJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Noncompetitive inhibition of human recombinant MAO-A assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.2, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DPRFPOZXBILEPD-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.46, ALogP 5.91, HBA 6, HBD 1, PSA 84.15, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: RNVXFOXQUPCBCD-QQMNAOGKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.93, ALogP 5.32, HBA 2, HBD 2, PSA 55.12, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: CIFSZHDTDTZTCK-MHPIHPPYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.04, ALogP 5.21, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: CWSAJTLFSLVVTF-NVQCTNQPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.02, ALogP 5.46, HBA 3, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: UWHCYKNZKFNFQV-RZUYQHNOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.99, ALogP 5.74, HBA 3, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: BDTZGVGKDZTCTN-XBJAUQGGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.1, ALogP 5.63, HBA 4, HBD 3, PSA 97.11, QED 0.26
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ZCKRXPGKUHMBHL-KRWDZBQOSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.92, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: LFLXJKHBKXYLAD-DEOSSOPVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 398.98, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: HFGYUSWPDIQUCY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.9, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: HCBGHLFVHFXNAF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.89, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UEHHCHVFURMJAS-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.44, ALogP 6.47, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc4ccccc4c3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: RDEJKPDUSGBVMR-PRKOWYPUSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 470.52, ALogP 3.31, HBA 8, HBD 0, PSA 89.52, QED 0.57
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OC/C=C/c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: JJMVBBNINKLBBR-XCZAVDOLSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 446.5, ALogP 2.67, HBA 8, HBD 0, PSA 89.52, QED 0.56
Compound (SMILES): CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: JTZVQHJRDDOFMJ-OXZBAMKGSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 470.6, ALogP 4.09, HBA 8, HBD 0, PSA 89.52, QED 0.28
Compound (SMILES): CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: OVELKYFJTHHGDH-WDSOQIARSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.46, ALogP 2.31, HBA 6, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: DZFFBPVWOUUHPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.44, ALogP 2.48, HBA 6, HBD 2, PSA 94.47, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: JNNQSTULXLHQBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.46, ALogP 2.74, HBA 6, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): CCNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: MWEYUGKSUFPEAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 382.49, ALogP 3.13, HBA 6, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: JCLVRHLKXKPHHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.53, ALogP 4.63, HBA 6, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: YRJVKIRTSBKFQV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.56, ALogP 4.31, HBA 6, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: XLCLFBILYNYYBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.54, ALogP 3.91, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: VBGSAFBRLRCZEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 382.49, ALogP 3.08, HBA 6, HBD 1, PSA 71.69, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccccc3)sc12
InChIKey: VKVXEWNGPFYOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.36, ALogP 2.91, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C)cc3)sc12
InChIKey: YGCHDCFSEVMWGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C)cc3)sc12
InChIKey: YOVOSWQKQOPRCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 339.46, ALogP 4.2, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIKey: ZYYHYWCLONWJSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.35, ALogP 3.8, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C#N)cc3)sc12
InChIKey: XISWHQQHCZRLLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 350.45, ALogP 3.71, HBA 5, HBD 2, PSA 91.8, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: FVVCSMCEMMLEGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.54, ALogP 2.98, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCO)c3s2)cc1
InChIKey: CXVHVGLFXSFLSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.57, ALogP 2.34, HBA 7, HBD 4, PSA 134.41, QED 0.46
Compound (SMILES): COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: PYAGKUPDMHSDNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.6, ALogP 3, HBA 7, HBD 3, PSA 123.41, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: NBIYPVUMBLBZST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.64, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCCCC4)c3s2)cc1
InChIKey: LBLDKNCNFRSBBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 515.71, ALogP 3.84, HBA 7, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1
InChIKey: ILYLHLOBPWMKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 517.68, ALogP 2.68, HBA 8, HBD 3, PSA 126.65, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCCN4CCOCC4)c3s2)cc1
InChIKey: DDQMAQPUXCDQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK3 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 531.7, ALogP 3.07, HBA 8, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CAIGVNVLJGDZSF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIKey: LIPNXDIBECKOMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes co-incubated with testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
InChIKey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 700.29, ALogP 7.8, HBA 10, HBD 4, PSA 129.6, QED 0.11
Compound (SMILES): CC1CCNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)cc3n21
InChIKey: WXEZWMNXEPCNCY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: NMSKCMQPIFOSHU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.36, ALogP 3.03, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UTARVXNWFXWXPH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.39, ALogP 2.13, HBA 4, HBD 3, PSA 106.22, QED 0.66
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: FTOWCRNOCYACIS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 phosphorylation by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: LHRDCIRKYUFYOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.35, ALogP 2.42, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(Nc1ncc[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: VSYFECVWSJTEIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): O=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: ULNZFQKAFXCYBO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.33, ALogP 1.75, HBA 4, HBD 3, PSA 91.81, QED 0.67
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: MVRDTJDXYOJXNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21
InChIKey: CHFKZEPYDHGBQK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.46, ALogP 3.35, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WBSLEWFFUMKPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.41, ALogP 3.58, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2o1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: XEMRFXZAJHTFCF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.37, ALogP 3.17, HBA 5, HBD 2, PSA 89.16, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: TWQIEMARYWIEFU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 359.39, ALogP 2.9, HBA 4, HBD 3, PSA 91.81, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1
InChIKey: UFRYSXRFJRIRAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.74, ALogP 1.38, HBA 4, HBD 0, PSA 40.85, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3[nH]2)CC1
InChIKey: MKMUUKGWFRDCJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: BVBQXGDSJPQNKF-PCUPTAKISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cat D
Measurement: IC50 = 6212 nM (pChEMBL 5.210000038146973)
Descriptors: MW 492.11, ALogP 5.88, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: VSOBEWDEAFPUPX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.55, ALogP 3.81, HBA 7, HBD 2, PSA 97.78, QED 0.44
Compound (SMILES): CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: HEBHVXJRMDQONJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: QORBSYUFEAFSTK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 561.71, ALogP 3.88, HBA 8, HBD 3, PSA 134.72, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cn1
InChIKey: OOTYDAPLACFYPB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: WXTUWRZQCBDOEW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.63, ALogP 3.18, HBA 8, HBD 3, PSA 134.72, QED 0.33
Compound (SMILES): CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIKey: PQISYCKBAAVHIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIKey: ZHAUVQVDFHILNB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 456.55, ALogP 3.3, HBA 7, HBD 3, PSA 108.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: QXJBBWIDIJSXNA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: NUBQSBJQEOZDKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human 293GT cells after 1 hr by luminescence-based spectrophotometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4