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Compound Detail

CHEMBL5862111

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C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2cc(N)nc(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5862111
Phase Preclinical
Structure Type MOL
InChI Key ZYQOPXHOXHGQMA-GFRLJBLXSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
2.89
ALogP
8
HBA
1
HBD
106.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClN6O2S
MW 422.94
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.88

Activity Summary

IC50 7 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.6 6.815 25.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 7.51 7.03 31.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 7.51 7.19 31.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 25.0 nM 7.6 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
ATR/ATRIP IC50 = 31.0 nM 7.51 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 = 31.0 nM 7.51 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 = 31.0 nM 7.51 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 284.0 nM 6.55 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 = 284.0 nM 6.55 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 940.0 nM 6.03 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine