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Compound Detail

CHEMBL5800832

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C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-n2cnc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5800832
Phase Preclinical
Structure Type MOL
InChI Key ZHIDPKVNWVGWNZ-ILHIWHGASA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.17
ALogP
9
HBA
0
HBD
94.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O3S
MW 428.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 9.15 9.0 0.7 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 9.15 9.05 0.7 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.25 6.75 56.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 0.7 nM 9.15 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 = 0.7 nM 9.15 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 = 0.7 nM 9.15 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 1.4 nM 8.85 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 = 1.4 nM 8.85 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 56.0 nM 7.25 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
Serine/threonine-protein kinase Chk1 IC50 = 563.0 nM 6.25 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine