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Compound Detail

CHEMBL5418740

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CC(=O)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOC[C@H]2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418740
Phase Preclinical
Structure Type MOL
InChI Key QUFAQYNENLTEPA-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.75
ALogP
5
HBA
1
HBD
74.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O2
MW 391.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 29.0 nM 7.54 Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 1... 36462444

Literature References

PubMed DOI Target Context # Activities
36462444 10.1016/j.ejmech.2022.114945 Serine/threonine-protein kinase ATR 1

Data from ChEMBL 36 via Core Engine