lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cnn(C)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: IORKPLVQKDZOMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 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): Cn1ncc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3c21
InChIKey: PVBJDBLCPLGLCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 using carboxyfluorescein-labeled peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2ccccc21
InChIKey: GEHFMOURDWWNQT-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 299.4, ALogP 2.88, HBA 4, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QZEILJFOMBSNNN-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 333.84, ALogP 3.54, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CN(C)CC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: BZPJQAGUAPIWBK-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 333.84, ALogP 3.54, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: ALVVXSSFOOYRDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.46, ALogP 3.81, HBA 4, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2cccc(Cl)c21
InChIKey: KBZSFWLURQFJSH-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 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: JQQPIOIJGXIPLF-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 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: WKYMGPHLAUGKGR-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 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: NUEOXSIDDNCRSA-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 325.44, ALogP 3.42, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WAIVAUWOHYEOFD-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 359.88, ALogP 4.07, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(CN1CCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: LLYYMSFSWPNTPP-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 359.88, ALogP 4.07, HBA 4, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC(=O)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: JSGWOFUTVMOIQZ-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 290.78, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CCN1CCCC1)NN1c2ccccc2Sc2ccccc21
InChIKey: WNKODICAVUIHQQ-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): O=C(CCN1CCCC1)NN1c2ccccc2Sc2cc(Cl)ccc21
InChIKey: KRKONNGCDXPUEO-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 373.91, ALogP 4.46, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCCC1
InChIKey: QWXWNGLHZBXGGK-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 369.49, ALogP 3.82, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3ccccc32)CC1
InChIKey: CIVPMIGRKOYJCI-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 368.51, ALogP 2.96, HBA 5, HBD 1, PSA 38.82, QED 0.9
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc(Cl)ccc32)CC1
InChIKey: LDTUHBBEUPFGII-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 402.95, ALogP 3.61, HBA 5, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1
InChIKey: NKDXKDSKOXRNRM-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 398.53, ALogP 2.97, HBA 6, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): CN1CCN(CCC(=O)NN2c3ccccc3Sc3cc([N+](=O)[O-])ccc32)CC1
InChIKey: RWHFFGWWHGLRHL-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 413.5, ALogP 2.87, HBA 7, HBD 1, PSA 81.96, QED 0.6
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 187.29, ALogP 2.49, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1ccc(CCN2CC=CCC2)cc1
InChIKey: PATARMBKZNQOFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using benzylamine hydrochloride as substrate after 30 mins
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Clc1ccc(CCN2CC=CCC2)c(Cl)c1
InChIKey: QUOQRHUEAFIBQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using benzylamine hydrochloride as substrate after 30 mins
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.18, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1ccc(OCCCN2CC=CCC2)c(Cl)c1
InChIKey: BDBKTQWAORGGJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using benzylamine hydrochloride as substrate after 30 mins
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 286.2, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(F)cc1
InChIKey: FHBSEAZXOOCQCK-INIZCTEOSA-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.49, ALogP 3.72, HBA 6, HBD 1, PSA 84.15, QED 0.62
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: ZKHDHRQXGNKJKR-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 475.93, ALogP 4.48, HBA 6, HBD 1, PSA 84.15, QED 0.52
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIKey: NQQTZHAMXOGMOP-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 493.92, ALogP 4.77, HBA 6, HBD 1, PSA 84.15, QED 0.51
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.46, ALogP 5.91, HBA 6, HBD 1, PSA 84.15, QED 0.3
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccncc1)c1ccc(F)cc1
InChIKey: NNKMOTYRUOEJOI-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.55, ALogP 4.14, HBA 7, HBD 1, PSA 97.04, QED 0.4
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 541.1, ALogP 5.63, HBA 4, HBD 3, PSA 97.11, QED 0.26
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: IPLXCIRQVVHWMQ-BNELOFJXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 470.02, ALogP 6.05, HBA 3, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H](N)[C@@H](C)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)cc(C)n1
InChIKey: WZPHRUSZJWVCIM-XBJAUQGGSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 484.04, ALogP 6.36, HBA 3, HBD 2, PSA 68.01, QED 0.32
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 370.92, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: UOVRVGWUOPAARV-KRWDZBQOSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.38, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.73
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.44, ALogP 6.47, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: OHCYMWMINBEKJI-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.98, ALogP 5.21, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): Cn1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cn1
InChIKey: QOCYFWBUTVFXBJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.99, ALogP 4.55, HBA 4, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): CC(NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: LOEFXBVNFMJELM-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.58, ALogP 5.8, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC(=O)OCC1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LOPWYRAMULJJKP-VGMNWLOBSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC(=O)OCC1=C[C@@H](O)[C@H](O)[C@@H](O)C1=O
InChIKey: QNDBYGBRMNCSJX-YEPSODPASA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O
InChIKey: QNDBYGBRMNCSJX-XVYDVKMFSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.19, ALogP -1.86, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H]3OC(C)(C)OCC3=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: WXGLEUFDUQHNBL-YCLREWFLSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 1.16, HBA 7, HBD 0, PSA 72.45, QED 0.75
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](O)C(COC(C)=O)=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: NZJAYJULJWPIIC-GZBLMMOJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP -0.07, HBA 8, HBD 1, PSA 100.52, QED 0.72
Compound (SMILES): CO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: VIYYZYCLMFHOMO-JEZHCXPESA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP -1.2, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CC(=O)OCC1=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
InChIKey: XNLQDMMJSVOLLD-KBMXLJTQSA-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 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 306.31, ALogP 0.37, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@H](O)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: AFUYITFFCLEQCI-BGNCJLHMSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP -0.07, HBA 8, HBD 1, PSA 100.52, QED 0.72
Compound (SMILES): CO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: JEELIVKAMVYZTM-DZQJYWQESA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 0.58, HBA 8, HBD 0, PSA 89.52, QED 0.67
Compound (SMILES): CO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: VIYYZYCLMFHOMO-HGNGGELXSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP -1.2, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CC(=O)OCC1=C[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
InChIKey: XNLQDMMJSVOLLD-BPUTZDHNSA-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 306.31, ALogP 0.37, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: LBRRFEIRONDERY-GLOJMNGXSA-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 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.46, ALogP 2.15, HBA 8, HBD 0, PSA 89.52, QED 0.62
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 Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
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](OCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: JQTQYBBCYLETLF-AEEMCCEDSA-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 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.45, ALogP 1.92, HBA 8, HBD 0, PSA 89.52, QED 0.47
Compound (SMILES): CCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIKey: NKUCSDHHZOABSL-OFOKGCAXSA-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 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 414.5, ALogP 2.53, HBA 8, HBD 0, PSA 89.52, QED 0.4
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 Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.5, ALogP 2.67, HBA 8, HBD 0, PSA 89.52, QED 0.56
Compound (SMILES): CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
InChIKey: ATKWNCMHMMDZDK-GRPMBEMWSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.56, ALogP 3.82, HBA 8, HBD 0, PSA 89.52, QED 0.51
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 Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
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 Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 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 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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal GST-tagged JAK1 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
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 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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: 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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: MEYZYVFRRYUEJP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.91, ALogP 4.77, HBA 5, HBD 1, PSA 46.23, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)-c2nccn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: HELAOPSUGMMSIW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.48, ALogP 3.98, HBA 6, HBD 1, PSA 70.02, QED 0.48
Compound (SMILES): Clc1ccc(-c2cc3c(o2)-c2nncn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: CPKRQGKZSQPZPY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.9, ALogP 4.16, HBA 6, HBD 1, PSA 59.12, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)-c2nncn2-c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: MANUYYBKDVBEBT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.47, ALogP 3.38, HBA 7, HBD 1, PSA 82.91, QED 0.48
Compound (SMILES): Cc1cnc2n1-c1ccc(N3CCNCC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2
InChIKey: CDAOXEMWBDQTEE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation at Ser78 in LPS-stimulated human THP-1 cells pre-incubated for 60 mins before LPS treatment measured after 60 mins
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.94, ALogP 5.07, HBA 5, HBD 1, PSA 46.23, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
InChIKey: VGEXRDWWPSGZDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta MAPK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 700.29, ALogP 7.8, HBA 10, HBD 4, PSA 129.6, QED 0.11