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Compound Detail

CHEMBL4096162

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COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096162
Phase Preclinical
Structure Type MOL
InChI Key QBYYXIDJOFZORM-IKGOIYPNSA-N
Parent Compound CHEMBL74656
Active Moiety CHEMBL74656
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
3.36
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.44
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 C23H31ClFN3O5
MW 483.97
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair protein RAD52 homolog
CHEMBL2362978
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair protein RAD52 homolog IC50 = 1060.0 nM 5.97 Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA intera... -

Data from ChEMBL 36 via Core Engine