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Compound Detail

CHEMBL5794070

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(O)cc4C)n3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5794070
Phase Preclinical
Structure Type MOL
InChI Key JLWQAVMMXAMIFK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
8.62
ALogP
8
HBA
4
HBD
126.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35N7O3
MW 613.72
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.44 7.44 36.0 3
Unchecked
CHEMBL612545
 IC50 7.44 7.44 36.0 1
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.16 6.16 695.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 36.0 nM 7.44 p38 MAPKα Enzyme Inhibition: The inhibitory activities of test compounds against... -
Mitogen-activated protein kinase 14 IC50 = 36.0 nM 7.44 p38 MAPKalpha Enzyme Inhibition: The inhibitory activities of test compounds aga... -
Mitogen-activated protein kinase 14 IC50 = 36.0 nM 7.44 Enzyme Inhibition Assay: p38 MAPKα: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 14 IC50 = 36.0 nM 7.44 Enzyme Inhibition: p38 MAPKα: The inhibitory activities of test compounds agains... -
Mitogen-activated protein kinase 12 IC50 = 695.0 nM 6.16 p38 MAPKγ Enzyme Inhibition: The inhibitory activities of compounds of the inven... -
Mitogen-activated protein kinase 12 IC50 = 695.0 nM 6.16 p38 MAPKgamma Enzyme Inhibition: The inhibitory activities of compounds of the i... -
Mitogen-activated protein kinase 12 IC50 = 695.0 nM 6.16 Enzyme Inhibition Assay: p38 MAPKγ: The enzyme inhibitory activities of compound... -
Mitogen-activated protein kinase 12 IC50 = 695.0 nM 6.16 Enzyme Inhibition: p38 MAPKγ: The inhibitory activities of compounds of the inve... -

Data from ChEMBL 36 via Core Engine