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Compound Detail

CHEMBL2325724

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CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(C#N)cc4[nH]ccc34)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325724
Phase Preclinical
Structure Type MOL
InChI Key GCPWOXADNZGXHX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
2.37
ALogP
7
HBA
1
HBD
112.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3S
MW 423.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.18 6.5 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 66.0 nM 7.18 Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... 23394205
Serine/threonine-protein kinase ATR IC50 = 1500.0 nM 5.82 Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cell... 23394205

Literature References

PubMed DOI Target Context # Activities
23394205 10.1021/jm301859s Serine/threonine-protein kinase ATR 2

Data from ChEMBL 36 via Core Engine