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Compound Detail

CHEMBL4747628

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O=C1Nc2ccc(NC(=O)N3CCOCC3)cc2/C1=C\c1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747628
Phase Preclinical
Structure Type MOL
InChI Key UWGYCZLFEZKVSN-OQLLNIDSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.8
MW (Da)
3.84
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClFN3O3
MW 401.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 IC50 4.64 4.64 23140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PAK 1 IC50 = 23140.0 nM 4.64 Inhibition of PAK1 (unknown origin) 32738980

Literature References

PubMed DOI Target Context # Activities
32738980 10.1016/j.bmcl.2020.127355 Serine/threonine-protein kinase PAK 1 1
32738980 10.1016/j.bmcl.2020.127355 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine