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Compound Detail

CHEMBL5951223

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COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5951223
Phase Preclinical
Structure Type MOL
InChI Key VPQXOTKFLVTQBB-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

629.7
MW (Da)
8.32
ALogP
9
HBA
4
HBD
135.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35N7O4
MW 629.72
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.11 7.11 77.0 3
Unchecked
CHEMBL612545
 IC50 7.11 7.11 77.0 1
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.55 6.55 281.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 77.0 nM 7.11 p38 MAPKα Enzyme Inhibition: The inhibitory activities of test compounds against... -
Mitogen-activated protein kinase 14 IC50 = 77.0 nM 7.11 p38 MAPKalpha Enzyme Inhibition: The inhibitory activities of test compounds aga... -
Mitogen-activated protein kinase 14 IC50 = 77.0 nM 7.11 Enzyme Inhibition Assay: p38 MAPKα: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 14 IC50 = 77.0 nM 7.11 Enzyme Inhibition: p38 MAPKα: The inhibitory activities of test compounds agains... -
Mitogen-activated protein kinase 12 IC50 = 281.0 nM 6.55 p38 MAPKγ Enzyme Inhibition: The inhibitory activities of compounds of the inven... -
Mitogen-activated protein kinase 12 IC50 = 281.0 nM 6.55 p38 MAPKgamma Enzyme Inhibition: The inhibitory activities of compounds of the i... -
Mitogen-activated protein kinase 12 IC50 = 281.0 nM 6.55 Enzyme Inhibition Assay: p38 MAPKγ: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 12 IC50 = 281.0 nM 6.55 Enzyme Inhibition: p38 MAPKγ: The inhibitory activities of compounds of the inve... -

Data from ChEMBL 36 via Core Engine