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Compound Detail

CHEMBL2087669

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CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087669
Phase Preclinical
Structure Type MOL
InChI Key JENALEYJPZWYNC-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
4.03
ALogP
6
HBA
2
HBD
75.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O2
MW 421.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activated CDC42 kinase 1
CHEMBL4599
 Ki 5.7 5.7 1980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activated CDC42 kinase 1 Ki = 1980.0 nM 5.7 Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ... 22929232

Literature References

PubMed DOI Target Context # Activities
22929232 10.1016/j.bmcl.2012.08.020 Activated CDC42 kinase 1 2

Data from ChEMBL 36 via Core Engine