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

CHEMBL5786594

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
Cc1nc2ccccc2n1-c1nc(N=[S@](C)(=O)C2CC2)cc(N2CCOC[C@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5786594
Phase Preclinical
Structure Type MOL
InChI Key IVXMCPRFCSMYPH-ILHIWHGASA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
3.24
ALogP
8
HBA
0
HBD
85.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O2S
MW 426.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATR/ATRIP
CHEMBL4106138
 IC50 9.4 8.81 0.4 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 9.4 8.6133 0.4 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.75 6.895 18.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATR/ATRIP IC50 = 0.4 nM 9.4 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 = 0.4 nM 9.4 ATR/ATRIP Enzymatic Assay : Human full-length FLAG-TEV-ATR and His6-ATRIP were c... -
ATR/ATRIP IC50 = 6.0 nM 8.22 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 = 6.0 nM 8.22 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 = 6.0 nM 8.22 Enzymatic Assay: Human full-length FLAG-TEV-ATR and His6-ATRIP were co-expressed... -
Serine/threonine-protein kinase Chk1 IC50 = 18.0 nM 7.75 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -
Serine/threonine-protein kinase Chk1 IC50 = 902.0 nM 6.04 pCHK1 Cellular Assay: Inhibitors of ATR kinase are effective at inhibiting the A... -

Data from ChEMBL 36 via Core Engine