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

CHEMBL4205769

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
CC(C)CCn1cnc2c(NCc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205769
Phase Preclinical
Structure Type MOL
InChI Key GWJQYQGLRVOJOV-WGSAOQKQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.0
MW (Da)
4.82
ALogP
7
HBA
3
HBD
93.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32ClN7
MW 442.01
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.51 6.51 306.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 306.0 nM 6.51 Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected i... 29089259

Literature References

PubMed DOI Target Context # Activities
29089259 10.1016/j.bmc.2017.10.032 Platelet-derived growth factor receptor alpha 4
29089259 10.1016/j.bmc.2017.10.032 HCC827 2
29089259 10.1016/j.bmc.2017.10.032 K562 2
29089259 10.1016/j.bmc.2017.10.032 EOL1 2
29089259 10.1016/j.bmc.2017.10.032 Cyclin-dependent kinase 2/cyclin E1 1
29089259 10.1016/j.bmc.2017.10.032 BT-474 1
29089259 10.1016/j.bmc.2017.10.032 MCF7 1

Data from ChEMBL 36 via Core Engine