Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL6022307

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6022307
Phase Preclinical
Structure Type MOL
InChI Key JHPDHYAMSPMBIF-KHXSAUHESA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.24
ALogP
8
HBA
1
HBD
106.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O2S
MW 388.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 7 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.58 6.725 26.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 7.32 6.8 48.0 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 7.32 6.9733 48.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 26.0 nM 7.58 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
ATR/ATRIP IC50 = 48.0 nM 7.32 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 = 48.0 nM 7.32 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 = 48.0 nM 7.32 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
ATR/ATRIP IC50 = 525.0 nM 6.28 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 = 525.0 nM 6.28 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
Serine/threonine-protein kinase Chk1 IC50 = 1356.0 nM 5.87 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine