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Compound Detail

CHEMBL5746313

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COc1cccc(C[C@H]2CCCCCN2c2cc(N3CCOCC3)cc(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5746313
Phase Preclinical
Structure Type MOL
InChI Key MMALJEBBIOHBRL-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.21
ALogP
5
HBA
1
HBD
57.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O3
MW 397.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-protein kinase ATM
CHEMBL3797
 IC50 8.19 8.19 6.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM IC50 = 6.5 nM 8.19 Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... -

Data from ChEMBL 36 via Core Engine