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Compound Detail

CHEMBL5957036

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C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5957036
Phase Preclinical
Structure Type MOL
InChI Key HNEHJZKGHYOXGG-JYCIKRDWSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.14
ALogP
7
HBA
1
HBD
96.4
PSA (Ų)
0.71
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 -1.00

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 9.0 8.55 1.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 9.0 8.4 1.0 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.1 7.425 8.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 1.0 nM 9.0 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 = 1.0 nM 9.0 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
ATR/ATRIP IC50 = 8.0 nM 8.1 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 = 8.0 nM 8.1 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 8.0 nM 8.1 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 8.0 nM 8.1 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
Serine/threonine-protein kinase Chk1 IC50 = 179.0 nM 6.75 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine