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Compound Detail

CHEMBL5739728

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CC[S@](C)(=O)=Nc1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5739728
Phase Preclinical
Structure Type MOL
InChI Key MFKMYMWETJVOSR-QYSRSOONSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.99
ALogP
7
HBA
1
HBD
96.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O2S
MW 400.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 8.4 8.275 4.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 8.4 8.3167 4.0 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.42 7.315 38.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 4.0 nM 8.4 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 = 4.0 nM 8.4 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 = 4.0 nM 8.4 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 7.0 nM 8.15 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 = 7.0 nM 8.15 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 38.0 nM 7.42 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
Serine/threonine-protein kinase Chk1 IC50 = 61.0 nM 7.21 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine