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Compound Detail

CHEMBL6040764

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C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2ccnc(N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6040764
Phase Preclinical
Structure Type MOL
InChI Key HUEWJYKTEUFKCD-BODITIBLSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
1.47
ALogP
9
HBA
1
HBD
115.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O3S
MW 404.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.36 6.88 44.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 6.82 6.615 153.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 6.82 6.6833 153.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 44.0 nM 7.36 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
ATR/ATRIP IC50 = 153.0 nM 6.82 Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expresse... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 153.0 nM 6.82 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 153.0 nM 6.82 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 387.0 nM 6.41 Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expresse... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 387.0 nM 6.41 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 399.0 nM 6.4 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine