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Compound Detail

CHEMBL5783158

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C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-n2cnc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5783158
Phase Preclinical
Structure Type MOL
InChI Key CHMDAOJBIGUHQC-IZPCHGGPSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.93
ALogP
8
HBA
0
HBD
85.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 9.52 9.31 0.3 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 9.52 9.31 0.3 4
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.52 6.96 30.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 0.3 nM 9.52 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 = 0.3 nM 9.52 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 = 0.3 nM 9.52 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 0.8 nM 9.1 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 = 0.8 nM 9.1 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 = 0.8 nM 9.1 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
Serine/threonine-protein kinase Chk1 IC50 = 30.0 nM 7.52 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
Serine/threonine-protein kinase Chk1 IC50 = 402.0 nM 6.4 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine