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Compound Detail

CHEMBL426466

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CC(C)N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426466
Phase Preclinical
Structure Type MOL
InChI Key ILDLFJMXTDUWIR-SANMLTNESA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
6.38
ALogP
5
HBA
2
HBD
62.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31N5
MW 473.62
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.61

Activity Summary

Ki 2 meas. best 7.69
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.69 6.955 20.4 2
THP-1
CHEMBL614245
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 20.4 nM 7.69 Inhibitory activity against mitogen-activated protein kinase p38 15837335
THP-1 IC50 = 110.0 nM 6.96 Inhibitory concentration against TNF-alpha production in THP-1 cells 15837335
Unchecked Ki = 598.0 nM 6.22 Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3) 15837335

Literature References

PubMed DOI Target Context # Activities
15837335 10.1016/j.bmcl.2005.02.010 Unchecked 2
15837335 10.1016/j.bmcl.2005.02.010 THP-1 1

Data from ChEMBL 36 via Core Engine