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Compound Detail

CHEMBL3355079

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C[C@@H]1Cc2ncn(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355079
Phase Preclinical
Structure Type MOL
InChI Key YACCYRBVQQRLHX-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.31
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2S
MW 414.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 41.0 nM 7.39 Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphasc... 25589927

Literature References

PubMed DOI Target Context # Activities
25589927 10.1021/ml500353p Cytochrome P450 3A4 1
25589927 10.1021/ml500353p Serine/threonine-protein kinase ATR 1

Data from ChEMBL 36 via Core Engine