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Compound Detail

CHEMBL288812

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Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288812
Phase Preclinical
Structure Type MOL
InChI Key FRQKYYNHZICJDA-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.35
ALogP
4
HBA
2
HBD
71.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O
MW 363.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 5 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.38 8.38 4.2 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.38 6.69 42.0 2
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 6.96 6.96 110.0 1
SW1353
CHEMBL614944
 IC50 6.49 6.49 323.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 4.2 nM 8.38 Inhibition of human epidermal growth factor receptor-2 12039561
Mitogen-activated protein kinase 14 IC50 = 42.0 nM 7.38 Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 12039561
Mitogen-activated protein kinase 11 IC50 = 110.0 nM 6.96 Inhibition of Mitogen-activated protein kinase p38 beta 12039561
SW1353 IC50 = 323.0 nM 6.49 TNF-alpha-induced IL-6 production in SW1353 cells 12039561
Mitogen-activated protein kinase 14 IC50 = 1000.0 nM 6.0 Inhibition of p38alpha kinase 16783341

Literature References

PubMed DOI Target Context # Activities
12039561 10.1016/s0960-894x(02)00238-x Mus musculus 17
12039561 10.1016/s0960-894x(02)00238-x No relevant target 2
12039561 10.1016/s0960-894x(02)00238-x Tyrosine-protein kinase Lck 1
16783341 10.1038/nchembio799 Mitogen-activated protein kinase 14 1
12039561 10.1016/s0960-894x(02)00238-x Epidermal growth factor receptor 1
12039561 10.1016/s0960-894x(02)00238-x Protein kinase C gamma type 1
12039561 10.1016/s0960-894x(02)00238-x Protein kinase C beta type 1
12039561 10.1016/s0960-894x(02)00238-x Protein kinase C alpha type 1
12039561 10.1016/s0960-894x(02)00238-x cAMP-dependent protein kinase (PKA) 1
12039561 10.1016/s0960-894x(02)00238-x Tyrosine-protein kinase Fyn 1
12039561 10.1016/s0960-894x(02)00238-x Mitogen-activated protein kinase 14 1
12039561 10.1016/s0960-894x(02)00238-x Tyrosine-protein kinase ABL 1
12039561 10.1016/s0960-894x(02)00238-x Mitogen-activated protein kinase 3 1
12039561 10.1016/s0960-894x(02)00238-x Mitogen-activated protein kinase 8 1
12039561 10.1016/s0960-894x(02)00238-x Receptor tyrosine-protein kinase erbB-2 1
12039561 10.1016/s0960-894x(02)00238-x Mitogen-activated protein kinase 11 1
12039561 10.1016/s0960-894x(02)00238-x SW1353 1

Data from ChEMBL 36 via Core Engine