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Compound Detail

CHEMBL5792098

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COc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5792098
Phase Preclinical
Structure Type MOL
InChI Key WZPUINHNJNRFBN-XETJZTBLSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.25
ALogP
9
HBA
1
HBD
115.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6O3S
MW 418.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.31 6.85 49.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 7.15 6.87 71.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 7.15 6.7767 71.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 49.0 nM 7.31 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
ATR/ATRIP IC50 = 71.0 nM 7.15 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 = 71.0 nM 7.15 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
ATR/ATRIP IC50 = 258.0 nM 6.59 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 = 258.0 nM 6.59 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 = 258.0 nM 6.59 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
Serine/threonine-protein kinase Chk1 IC50 = 408.0 nM 6.39 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine