lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human wild type TrkA kinase domain expressed in mouse NIH/3T3 cells by HTRF assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA G595R mutant expressed in mouse NIH/3T3 cells by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 4653 nM (pChEMBL 5.329999923706055)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinase Inhibition Assay: Kinase assay: After the buffer was prepared, the enzyme was mixed with different concentrations of pre-diluted compounds in duplex, and allowed to stand at room temperature for 30 minutes. The corresponding substrate and ATP were added and reacted at room temperature for 60 minutes (in which negative and positive controls were set). After the reaction was completed, an antibody was added for detection. After incubation for 60 minutes at room temperature, detection was carried out with Evnvision and data were collected. The enzyme activity in the presence of each concentration of the compounds disclosed herein was determined by Evnvision microplate reader, and the inhibitory activity of the compounds at different concentrations on the enzyme activity was calculated. Then, according to the four-parameter equation, the inhibitory activity of the compounds at different concentrations on the enzyme activity was fitted using Graphpad 5.0 software, and the IC50 value was calculated.
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CycA (unknown origin) in presence of gamma33-ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4 (unknown origin) in presence of gamma33-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by cell titer-glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by cell titer-glo assay
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: OGYCVHJRTUCKIS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.54, ALogP 3.57, HBA 7, HBD 2, PSA 96.27, QED 0.65
Compound (SMILES): COc1cc(N2CCCC(O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: QKOFQGZJRYCOHK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.57, ALogP 3.96, HBA 7, HBD 2, PSA 96.27, QED 0.62
Compound (SMILES): COc1cc(N2CCCN(C(C)=O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: XXNZEMMEGHXJRJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.6, ALogP 3.67, HBA 7, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): COc1cc(N2CCNC(=O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: FUGCHDYJBSEBEZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.52, ALogP 2.55, HBA 7, HBD 2, PSA 105.14, QED 0.65
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc3c(C)nn(C4CCCCC4)c(=O)c3[nH]2)c(OC)c1
InChIKey: HVLVRLZOLMTPJZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.48, ALogP 3.36, HBA 6, HBD 3, PSA 113.93, QED 0.61
Compound (SMILES): COc1cc(-c2n[nH]c(=O)o2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: BYQIIRLCWSRJNS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.45, ALogP 2.95, HBA 8, HBD 2, PSA 131.69, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(N)=O)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: DHAHPJBYPXXPRD-PKNBQFBNSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.47, ALogP 3.11, HBA 6, HBD 2, PSA 115.89, QED 0.63
Compound (SMILES): COc1cc(CCC(N)=O)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: GVQXHKOTZRFRLJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.49, ALogP 3.03, HBA 6, HBD 2, PSA 115.89, QED 0.65
Compound (SMILES): COc1cc(C2CC2C(N)=O)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
InChIKey: QORKHGVXGYGPBX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 3.2, HBA 6, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCCC3)c(=O)c2[nH]1
InChIKey: GDUIFHBFLBPPOC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by radiometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.59, ALogP 3.93, HBA 7, HBD 2, PSA 102.06, QED 0.58
Compound (SMILES): CC/C(=C\C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIKey: ZPQGIRYXMGFFNL-QXSLLBHJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.55, ALogP 5.15, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIKey: GDMSFPQHUTVPQR-XFNPMVETSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of GAL4-fused VDR ligand binding domain expressed in human HeLa cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.47, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIKey: GTLCUSKTPJNTRH-YNXPHOCQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of GAL4-fused VDR ligand binding domain expressed in human HeLa cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.44, ALogP 5.46, HBA 4, HBD 3, PSA 69.92, QED 0.32
Compound (SMILES): CCCc1cc(C(O)(CC)CC)ccc1-c1cc(OCc2ccc(CO)c(CO)c2)ccc1CC
InChIKey: SMKNKOCYSYNJHN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.66, ALogP 6.44, HBA 4, HBD 3, PSA 69.92, QED 0.28
Compound (SMILES): CCCc1cc(C(O)(CC)CC)ccc1-c1cc(CCc2ccc(CO)c(CO)c2)ccc1C
InChIKey: ONKMRBXENJVARV-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 460.66, ALogP 6.39, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(C#N)cc1
InChIKey: WEJLERTVUATZDA-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.64, ALogP 6.1, HBA 6, HBD 0, PSA 84.15, QED 0.29
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: JPXAIORZGBCHIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.67, ALogP 5.41, HBA 8, HBD 1, PSA 114.82, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1ccccn1
InChIKey: NNPBQZBZFVFBMO-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.45, ALogP 3.65, HBA 5, HBD 0, PSA 64.02, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1cc(C)on1
InChIKey: SNQYPBPLTXBKPM-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 0, PSA 77.16, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(C#N)cc1
InChIKey: QCLFOMANMRBJIN-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.55, ALogP 4.79, HBA 6, HBD 0, PSA 84.15, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: LSMMVMRAIOYJHV-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.58, ALogP 4.09, HBA 8, HBD 1, PSA 114.82, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccc(C#N)cc1
InChIKey: JFUSAIYRWWTYFO-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.56, ALogP 5.44, HBA 5, HBD 0, PSA 74.92, QED 0.55
Compound (SMILES): COc1ccc(COc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1
InChIKey: SFQXVMDZCPKZMO-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.58, ALogP 5.58, HBA 5, HBD 0, PSA 60.36, QED 0.52
Compound (SMILES): COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1
InChIKey: RIACCCXIOWXEOM-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.61, ALogP 5.62, HBA 5, HBD 0, PSA 60.36, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cccc2ccccc12
InChIKey: GKAMKMFKRFIGHU-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.61, ALogP 6.72, HBA 4, HBD 0, PSA 51.13, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccn1
InChIKey: OAUPSHKTJBGBLG-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.54, ALogP 4.96, HBA 5, HBD 0, PSA 64.02, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cc(C)on1
InChIKey: VGYAGXZRPJCUGE-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.53, ALogP 4.87, HBA 6, HBD 0, PSA 77.16, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1O
InChIKey: MQZWLOWOSDAWAW-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.38, HBA 4, HBD 1, PSA 62.13, QED 0.92
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1O
InChIKey: JRBDWAUEDAHWAN-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)cc1Cl
InChIKey: VQPZKBIAIXDDEP-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.7, ALogP 2.21, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCCC3)cc2n1
InChIKey: SWGZWBMKPMUYCA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 411.55, ALogP 6.57, HBA 4, HBD 0, PSA 38.25, QED 0.37
Compound (SMILES): CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: RSTOHUDMHLBFLR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.55, ALogP 5.81, HBA 5, HBD 0, PSA 47.48, QED 0.4
Compound (SMILES): CCCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
InChIKey: YBYGFAJBPVSJHP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CCCOc1nc2ccccc2cc1-c1cc(C(C)C)c2ccc(N3CCOCC3)nc2c1
InChIKey: NNSULNYBTSFDTD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.58, ALogP 6.2, HBA 5, HBD 0, PSA 47.48, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2cc3ccccc3nc2N2CCCC2)cc2nc(N3CCCC3)ccc12
InChIKey: DSHIYQICPHMNAF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged recombinant Bcl-XL interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.6, ALogP 6.77, HBA 4, HBD 0, PSA 32.26, QED 0.35
Compound (SMILES): COc1ccc(-n2nnc3c(N4CCCC(O)C4)nc(CC4CCCCC4)nc32)cc1
InChIKey: HWUIXNWRPBFWNB-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) after 30 mins by autoradiography
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.53, ALogP 3.3, HBA 8, HBD 1, PSA 89.19, QED 0.67
Compound (SMILES): CC(=O)c1cccc(-c2cnn3ccc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIKey: XZINARAMCYHJRY-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.48, ALogP 4.18, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)ccc1O
InChIKey: KFVXTFMKEHNJFY-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.42, ALogP 3.63, HBA 6, HBD 2, PSA 88.75, QED 0.74
Compound (SMILES): CCN(Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1)S(C)(=O)=O
InChIKey: AJZUXFCYQSKLQA-GDNBJRDFSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 346.41, ALogP 2.55, HBA 4, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1
InChIKey: UTEPOVQRHGZHJU-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.45, ALogP 4.53, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1cc(C)cc(-c2ccc3nc(NC(=O)C4CCCCCC4)n(C)c3c2)c1
InChIKey: FBSGMOPWZSFUOW-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.52, ALogP 5.77, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1
InChIKey: BJBSCNNHIJRKDB-UHFFFAOYSA-N
Target: Cdc2-related kinase (SINGLE PROTEIN), Leishmania major
UniProt: O96526
Assay: Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.42, ALogP 4.22, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Nc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UGMPOJSWOINMDE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.21, ALogP 2.3, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1Cl
InChIKey: DDSCXWUBRPNWLG-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.78, ALogP 3.33, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1Cl
InChIKey: ZNQLOQWZRCBKSX-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.87, ALogP 4.64, HBA 3, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)cc1Br
InChIKey: URYWMBLGHOFQGP-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.15, ALogP 2.32, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1Br
InChIKey: VYBVQFBCCQONCN-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 3.44, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1Br
InChIKey: DLYQAQQNAWYKRE-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.32, ALogP 4.75, HBA 3, HBD 0, PSA 41.9, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1ccc(C#N)cc1
InChIKey: FYUKXPVHRYCFEI-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 4.13, HBA 5, HBD 0, PSA 74.92, QED 0.74
Compound (SMILES): COc1ccc(COc2cc(C3=NN(C(C)C)C(=O)C3(C)C)ccc2OC)cc1
InChIKey: WCHMRSWODZYIHF-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.49, ALogP 4.26, HBA 5, HBD 0, PSA 60.36, QED 0.7
Compound (SMILES): COc1ccc(CCOc2cc(C3=NN(C(C)C)C(=O)C3(C)C)ccc2OC)cc1
InChIKey: ZISXSDNULHNXTK-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.51, ALogP 4.31, HBA 5, HBD 0, PSA 60.36, QED 0.65
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1cccc2ccccc12
InChIKey: XVWDFIAUUSDHTN-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.52, ALogP 5.41, HBA 4, HBD 0, PSA 51.13, QED 0.54
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)cc1OC1CCCC1
InChIKey: OEXHNVPDHFPXCA-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.37, ALogP 2.88, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1
InChIKey: MDEBQDIFTFRECC-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.55, ALogP 5.31, HBA 4, HBD 0, PSA 51.13, QED 0.63
Compound (SMILES): COc1ccc(C2=NNC(=O)C2(C)C)cc1OCc1ccccc1
InChIKey: MXUQUKFZLPYADF-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 3.13, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): COc1ccc(C2=NN(C)C(=O)C2(C)C)cc1OCc1ccccc1
InChIKey: MVRJRQHDILNPDQ-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.48, HBA 4, HBD 0, PSA 51.13, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1ccccc1
InChIKey: PFWJOJSKZYNKAB-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.26, HBA 4, HBD 0, PSA 51.13, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccc1
InChIKey: HNAJABKFAWCJQR-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.55, ALogP 5.57, HBA 4, HBD 0, PSA 51.13, QED 0.57
Compound (SMILES): COCCNC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: NMEFMKZEAMFJPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.35, ALogP 0.53, HBA 5, HBD 4, PSA 120.52, QED 0.53
Compound (SMILES): O=C(NCCO)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: KMDZXPHEJNVLGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.32, ALogP -0.13, HBA 5, HBD 5, PSA 131.52, QED 0.5
Compound (SMILES): NC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: FAGVZRREMQKAAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.27, ALogP 0.25, HBA 4, HBD 4, PSA 125.28, QED 0.65
Compound (SMILES): CNC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: APWZVVYVUZHKEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.29, ALogP 0.51, HBA 4, HBD 4, PSA 111.29, QED 0.66