lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIKey: UQPZKEXXBOMPFF-NDEPHWFRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 745.73, ALogP 6.87, HBA 8, HBD 2, PSA 138.59, QED 0.15
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JYHBVPJICQHVKX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 740.33, ALogP 7.35, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZCJXKCAZRTUQTM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: DKJBPPVETUSFTM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: QMWOKQCCJRCJHO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 759.37, ALogP 6.58, HBA 8, HBD 1, PSA 124.92, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: LSUYYAQQSRUTLE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 890.33, ALogP 9.06, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: XCELGEHXWSGXLN-XIFFEERXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 770.35, ALogP 6.71, HBA 8, HBD 2, PSA 141.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIKey: ODXSIKZDKOKTPJ-QNGWXLTQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Resonance Energy Transfer Assay (FRET): The assays were performed in black flat-bottom 384-well plates. The final assay volume was 55 μl prepared from additions of Biotin-Bcl-xL (Bcl-xL: GENBANK® Accession No. Q07817), fluoresceinated 18-mer BIM peptide (NH2-YYANFEDGIRRLEQAIWI-[FAM]) (SEQ ID NO: 1), Streptavidin-Terbium FRET detection reagent, and test compounds in assay buffer consisting of 20 mM Sodium Phosphate, 1 mM EDTA, 50 mM NaCl, and 0.05% Pluronic Acid. The reaction was incubated at room temperature for 60 minutes. After 60 minutes, 5 μL of Streptavidin-Terbium FRET detection reagent (Perkin Elmer) was added to the reaction mixture and incubated at room temperature in the dark for 30 mins. The FRET signal generated by the reaction was detected on the Envision Plate Reader Inhibition data were calculated from FRET values generated by the no protein control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay was 10 nM Bcl-xL, 5 nM fluo
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 841.48, ALogP 7.29, HBA 9, HBD 1, PSA 134.15, QED 0.1
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction in Smo agonist SAG induced cell differentiation into alkaline phosphatase-positive osteoblasts using pNp substrate incubated for 72 hrs
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 465.53, ALogP 4.09, HBA 6, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 539.64, ALogP 2.93, HBA 9, HBD 1, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: FRLOOESVQNSHDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.67, ALogP 3.24, HBA 9, HBD 1, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.65, ALogP 3.53, HBA 8, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UNDNYCTWQBAYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UHANRLPBXKNFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BIKQADPLOWBGGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SIIRMPMJLBEIDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JQJUKNZIDWSPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.58, ALogP 3.88, HBA 7, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NXSHXRYCEDMQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AJHJTBVUWBAFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.57, ALogP 2.81, HBA 7, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: QANOYHPJGUQUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.54, ALogP 3.18, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VDFIDAZBTUTWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IPUCHPPTULKYHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.53, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CKXJLNSNPZFRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: MUMXYSVNTGFAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.51, ALogP 3.29, HBA 7, HBD 1, PSA 83.61, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: POFNONHQILAECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.53, ALogP 3.6, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NTNFDIJJIGPXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLDPIMMVZOJKJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1
InChIKey: DISFQBLEAJNFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIKey: YWEDUCUAPALBPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FGNHHQRGJTYKKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated for 1 hr followed by compound washout measured at 1 hr by Western blot analysis
Measurement: IC50 = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 414.31, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VWQSUQKPRQPDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.55, ALogP 2.55, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CIPNCVKDQLDODZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: OIGAZBWYYOZDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.57, ALogP 3.12, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 431.54, ALogP 2.73, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ZMAZXHICVRYLQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.53, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: NIKKNJOVUYAOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.5, ALogP 2.2, HBA 6, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: LVDMPHOFVUWPIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.48, ALogP 1.81, HBA 6, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JNACLXRVRYBLNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIKey: XOHLGPHQMURXNY-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: AIQBJVPTNVSUNF-UZUQRXQVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 502.62, ALogP 5.48, HBA 5, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: ZSFKTFCHCZQVDT-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 473.6, ALogP 5.54, HBA 5, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: BURFUOOYZMGYEH-WZONZLPQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: LHCWXNBUYBMDHF-NHCUHLMSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.57, ALogP 6.08, HBA 5, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-FDDCHVKYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2c1O
InChIKey: CIERPRDYPKVDJO-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.46, ALogP 3.22, HBA 6, HBD 4, PSA 141, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BSQRGMOOEUYKJQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 1 hr by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.53, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: GPZMWOXSIRVXQW-OAHLLOKOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 0, PSA 76.59, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc1
InChIKey: VXFJWJKQYHKUHT-VHMQBOTRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.51, ALogP 6.51, HBA 3, HBD 2, PSA 49.69, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cccc(C(F)(F)F)c2)cc1O
InChIKey: AYXUGNAPZHLRMC-TWCSMJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.48, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(F)cc2)cc1O
InChIKey: HNZQKUZQEQIPDM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.48, ALogP 6.64, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: WZHAQWFZACLGKI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: VEGKMRUZYWQMBZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 391.52, ALogP 3.15, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIKey: QKNQLRSRULGFBA-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)cc1
InChIKey: LBAKRWRQQGNMEB-GOSISDBHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O
InChIKey: SPKOQCHHYOCMGR-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.54, ALogP 5.23, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1Br
InChIKey: XTPHJLPNQUXWCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 577.41, ALogP 5.99, HBA 7, HBD 1, PSA 87.38, QED 0.27
Compound (SMILES): CCc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OC
InChIKey: DPDFZTKJHYCDSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 526.57, ALogP 5.79, HBA 7, HBD 1, PSA 87.38, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cn3)c2cc1OC
InChIKey: PYCPSKNKICEHNC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3)c2cc1OC
InChIKey: UMWXVGCBUMYAFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545, ALogP 5.75, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)c(OC)c3)ccnc2c1
InChIKey: JZMKNOWKNYJUOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.55, ALogP 5.09, HBA 8, HBD 1, PSA 96.61, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: IHKWHSZSPBFQEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 511.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.5, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: NJPZYQYDYUEVPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.51, ALogP 4.48, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: RYQBKVFFHMNFTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.53, ALogP 4.38, HBA 8, HBD 2, PSA 113.4, QED 0.33
Compound (SMILES): CCN(C)Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: FWXODUHNWANOFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 555.61, ALogP 5.37, HBA 8, HBD 1, PSA 90.62, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: YRCSFWQLJFRPEI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 567.62, ALogP 5.51, HBA 8, HBD 1, PSA 90.62, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(CN5CCCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GODJFMYOWZKKJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 550.62, ALogP 4.77, HBA 9, HBD 1, PSA 103.51, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c([C@@H]5CCCN5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: JLKHWWQNUUOAOS-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 553.59, ALogP 5.34, HBA 8, HBD 2, PSA 99.41, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCCO5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: QPYYLLKCTPKJEO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 554.58, ALogP 5.77, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDXRJMINDNMMRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 554.58, ALogP 5.42, HBA 8, HBD 1, PSA 96.61, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: LDRHWDNTNFXKEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 568.61, ALogP 5.81, HBA 8, HBD 1, PSA 96.61, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
InChIKey: BBTTUQSLOSGAHM-OBOBVVSZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccoc2)cc1O
InChIKey: GFHDVIXMSPECPG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.45, ALogP 6.1, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccsc2)cc1O
InChIKey: JGJVSEHGKNESFG-MZYNZGBKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 354.51, ALogP 6.56, HBA 3, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOCC5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QAXSZRIWQDFFMT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.6, ALogP 5.07, HBA 9, HBD 1, PSA 109.5, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: HKGJCZLDFIJHIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: QPKFJNSFZBUDOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cccnc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: AIDASDNWZFQVSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 544.57, ALogP 5.23, HBA 9, HBD 1, PSA 113.16, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cnccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: DMUUMPYJFUHKCR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 545.56, ALogP 4.63, HBA 10, HBD 1, PSA 126.05, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cc(C)on5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BUKHWHCWUHMPKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 548.56, ALogP 5.14, HBA 10, HBD 1, PSA 126.3, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5csc(C)n5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: OSHPEWCCDRPGGK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 564.63, ALogP 5.6, HBA 10, HBD 1, PSA 113.16, QED 0.27
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: VLSRGLWQHNMOLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 512.54, ALogP 5.71, HBA 7, HBD 1, PSA 87.38, QED 0.3
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LBFSRNMRNQGAAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.54, ALogP 4.96, HBA 8, HBD 1, PSA 100.27, QED 0.34
Compound (SMILES): CCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: LUAWSFFQLRPDPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.57, ALogP 5.35, HBA 8, HBD 1, PSA 100.27, QED 0.3
Compound (SMILES): C=C(C)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: BZWHAJVPFKNIQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by HTRF assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.58, ALogP 6.26, HBA 7, HBD 1, PSA 87.38, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: HLYLVLPUVNOQHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 527.56, ALogP 4.65, HBA 8, HBD 2, PSA 113.4, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: VCMSULGORSGFSP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.54, ALogP 4.68, HBA 8, HBD 2, PSA 107.61, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: BSFOFLYNEZXJRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.54, ALogP 3.94, HBA 9, HBD 2, PSA 120.5, QED 0.32
Compound (SMILES): COCCn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)cn2)c(=O)n1-c1ccccc1
InChIKey: YKCLPZQBFQBZAH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 525.57, ALogP 4.59, HBA 9, HBD 1, PSA 109.5, QED 0.3