lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffer included 50 mM HEPES (pH 7.5), 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA.After the buffer was formulated, the enzyme and substrate were mixed with different concentrations of the compound prepared in advance, and placed at room temperature for 15 minutes. ATP was added to start reaction, and the reaction solution was incubated at room temperature for 90 minutes (positive and negative controls were set). 10 μL of reaction system included 2.5 μL compound, 5 μL mixture of enzyme and substrate, and 2.5 μL ATP. After the reaction was completed, the antibody was added to test and incubated at room temperature for 60 min, then was detected by Evnvision and data was collected. Data analysis and mapping was conducted with XLfit5 software.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffer included 50 mM HEPES (pH 7.5), 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA.After the buffer was formulated, the enzyme and substrate were mixed with different concentrations of the compound prepared in advance, and placed at room temperature for 15 minutes. ATP was added to start reaction, and the reaction solution was incubated at room temperature for 90 minutes (positive and negative controls were set). 10 μL of reaction system included 2.5 μL compound, 5 μL mixture of enzyme and substrate, and 2.5 μL ATP. After the reaction was completed, the antibody was added to test and incubated at room temperature for 60 min, then was detected by Evnvision and data was collected. Data analysis and mapping was conducted with XLfit5 software.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffer included 50 mM HEPES (pH 7.5), 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA.After the buffer was formulated, the enzyme and substrate were mixed with different concentrations of the compound prepared in advance, and placed at room temperature for 15 minutes. ATP was added to start reaction, and the reaction solution was incubated at room temperature for 90 minutes (positive and negative controls were set). 10 μL of reaction system included 2.5 μL compound, 5 μL mixture of enzyme and substrate, and 2.5 μL ATP. After the reaction was completed, the antibody was added to test and incubated at room temperature for 60 min, then was detected by Evnvision and data was collected. Data analysis and mapping was conducted with XLfit5 software.
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding affinity to Hepatitis C virus genotype 1H NS3-4A protease assessed as inhibition constant
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: QMDPGLMZJJTIKT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.38, ALogP 3.31, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): C[C@@H](NCc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: MSNGIONWKLINQX-SNVBAGLBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.34, ALogP 4.34, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RAQAZKICFNGDBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: QZIWMMWYFFSVIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.42, ALogP 6.91, HBA 5, HBD 0, PSA 48.53, QED 0.28
Compound (SMILES): Cn1c(-c2ccc(-c3ccncc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: LXGZRMOAZHRDOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CCSc1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: FOYQEHAQUNUUQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.49, ALogP 8.04, HBA 4, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)NCCC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)NO)cc1
InChIKey: AHDKTZLZWZOZGC-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 487.56, ALogP 0.61, HBA 8, HBD 4, PSA 160.13, QED 0.19
Compound (SMILES): O=C(NO)[C@H](CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UNWSPZORFGSVQL-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 563.5, ALogP 2.64, HBA 6, HBD 4, PSA 141.67, QED 0.15
Compound (SMILES): Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XQUGABIPVADSEL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: HQVKWOAGEPGZAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PBQIIKOVMRFZEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.82, ALogP 3.99, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1cccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)c1
InChIKey: HFBUYDAMOBVPRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NC3CCCCCCCCCCC3)cc2c1
InChIKey: VWQOVCCGOGWSCR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 369.51, ALogP 5.5, HBA 3, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2c1
InChIKey: GNLDGWVBEXHJII-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.42, ALogP 3.8, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: JUQDUATUBQVGDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 15.32 nM (pChEMBL 7.820000171661377)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCc3ccccc3)cc2c1
InChIKey: ZEYLUFWPGDCIRE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.03, HBA 3, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCc3ccccc3)cc2c1
InChIKey: AOIFLQZKMIKPNH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.35, ALogP 3.07, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCc3cccc4ccccc34)cc2c1
InChIKey: AVGJZESYBKYYGZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.38, ALogP 4.18, HBA 3, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cccc(F)c5)nn34)ccnc2c1
InChIKey: WBVUSUBFBIAVDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5F)nn34)ccnc2c1
InChIKey: MJIYYQVUIZGONV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: OFEDZXBACHVRIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: VGGVRYBMGLIVTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: NELMSVTWQFLKAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.49, ALogP 3.74, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: PMUMPYZJZVTUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: GFNCCLBUKZBTIA-LOPIXSETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 239.36, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: AHRDEWSZTRJWJB-BTXUNPJVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 259.78, ALogP 3.54, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl
InChIKey: MNZCWNRZRKZOCQ-PQEADEMYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 315.46, ALogP 4.61, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: WAIMVSIHYKGAQF-GAPKJMMISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 335.88, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: XFRJSOUJVWXXAT-GAPKJMMISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.88, ALogP 4.87, HBA 3, HBD 0, PSA 46.38, QED 0.42
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2cccc(F)c2)CCCCC1
InChIKey: BOWGPHINFXSPHC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2ccc(F)cc2)CCCCC1
InChIKey: IYNRWSDHIBOGTL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)NNc2cccc3ncccc23)C1(C)C
InChIKey: FMLCYNUMLDNELW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CC1CCC(C)(C(=O)NNc2cccc3ncccc23)C1(C)C
InChIKey: JIVYGMRITUKYBV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 311.43, ALogP 4.14, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CC1(C(=O)NNc2cccc3ncccc23)CC2C=CC1C2
InChIKey: DOARLLFDFTYHPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 293.37, ALogP 3.28, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC1(C)C2CCC1(C(=O)NNc1cccc3ncccc13)C(=O)C2
InChIKey: SVABMINDJHTGJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: BBSBLQQJLHVBBD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: OCKQIBUJPOSIOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 252.21, ALogP 2.67, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)o1
InChIKey: NCAOGPVUVXZUCU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 236.14, ALogP 2.2, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: PMRZVQLLYIMFFK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 327.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(-c3ccccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QUFVKZHNAOJTOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MRTRRNXAPPQNFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WIHGHYGCPZDKII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.33, ALogP 5.44, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WMIKNIOIIKGHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): O=C(NO)[C@H](CCCNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1
InChIKey: QBPIFDDGZXMEBW-INIZCTEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 679.3, ALogP 1.81, HBA 6, HBD 4, PSA 141.67, QED 0.13
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PPISEWGPTNCYKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.81, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1F
InChIKey: UCMYLPJAVAGSBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)ccc1F
InChIKey: WOKGDWSLHLGJCZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: YNVQXAFBFLYMLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.41, ALogP 3.54, HBA 6, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: JZTVWMNQNFKFGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.44, ALogP 3.52, HBA 7, HBD 1, PSA 100.1, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3cnc4ccccc4c3)cc2c1
InChIKey: VZCIAGCETBUMJW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: IMFBGZCBLOPVCJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: NDMMIVPXGAPYKM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 310.27, ALogP 2.95, HBA 5, HBD 1, PSA 102.45, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: PNVSYOXGZZSDQM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: RCCAMTUJQYPMED-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.16, ALogP 4.35, HBA 3, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: OOLBPPCJUQNAAW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: KLSTVAQJRQHMEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 11.08 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1
InChIKey: FCSXWWMASMRVEL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIKey: BYMDGQZMHMAQIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: MFUWDBLYKLNULI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(C)ccc3oc2=O)c1
InChIKey: LQLUAXVECOARTB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.35, ALogP 3.97, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1
InChIKey: RLSBXOCXRAXJST-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.39, ALogP 2.45, HBA 6, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1F
InChIKey: JVXCIXCMMVMPGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.38, ALogP 2.59, HBA 6, HBD 2, PSA 92.41, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1Cl
InChIKey: AELVRPDBJHETKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.83, ALogP 3.1, HBA 6, HBD 2, PSA 92.41, QED 0.56
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4cccs4)nn23)cc1
InChIKey: SNZHSOXSUDAZPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.37, ALogP 3.15, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: JASGQPKQLWYLDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): COc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UYVDBUCXEYXDRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: KITBABOYAHPNCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1CN1CCN(CCOc2cccc3nc(C)ccc23)CC1
InChIKey: AFWLIBPUJKVHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc(N)cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: FPXGGQHHZZOHQY-GAPKJMMISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 350.89, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.6
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(CCN3CCCCC3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: ANKBUMUPFQMGBF-SLWGAWGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414, ALogP 4.15, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: UXQWVKZZHZNXRM-SLWGAWGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from dopamine transporter
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.93, ALogP 4.71, HBA 4, HBD 0, PSA 33.95, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: KWIVOWDCZJOCGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.33, ALogP 3.43, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: VLHNZHDVXTZZKS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: RLNCISDDCDFAHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.36, ALogP 3.71, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CACAJKPBVJNEFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.36, ALogP 5.75, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C)n1
InChIKey: FFXVVCQJRRSTNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 452.39, ALogP 6.06, HBA 5, HBD 0, PSA 48.53, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)n1
InChIKey: KFHSELJFIFOKEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 478.43, ALogP 6.63, HBA 5, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IUBGICNCLXPBGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 492.33, ALogP 6.46, HBA 5, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): O=C(NO)[C@H](CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: MOKPWPXQMULGAW-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.51, ALogP 1.27, HBA 6, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): O=C(NO)[C@H](CCCCNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: WGWWAORTMDCLGL-KRWDZBQOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 599.32, ALogP 2.51, HBA 6, HBD 4, PSA 141.67, QED 0.18
Compound (SMILES): CCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: MFYQYWXMOLRKEB-ACCUITESSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 3.08, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: PJTCQTYZZMJXMC-FYWRMAATSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 301.39, ALogP 3.86, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): Cc1ccn(-c2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: BTNNMUUCTVIEEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.48, ALogP 3.17, HBA 7, HBD 1, PSA 86.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XWAAKVKNHUQQFW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.44, ALogP 3.52, HBA 7, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XGUBAZOFXNMZNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 2.09, HBA 7, HBD 1, PSA 105.02, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: CKRQXBZZTZEABO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: XWNDUMNTUWHBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: SONVRVRNPLMRNE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.19, ALogP 4.66, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: AOZYTCBDNDDZPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.64, ALogP 4.77, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccsc4)nn23)cc1
InChIKey: LRCUPNMGFPJMTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.37, ALogP 3.15, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1csc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)c1
InChIKey: QYFIQRSFZFEVOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.39, ALogP 3.46, HBA 6, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1
InChIKey: RJGVKCJCLAXBPM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.38, ALogP 2.85, HBA 7, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccco4)nn23)cc1
InChIKey: DBJXJFMUTHNNGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.3, ALogP 2.68, HBA 6, HBD 1, PSA 76.45, QED 0.63
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1
InChIKey: KJLXDZHLCUBLIX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.33, ALogP 2.48, HBA 6, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: RKCZDGJKAISPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.57, ALogP 3.72, HBA 5, HBD 0, PSA 48.91, QED 0.57