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

CHEMBL5438220

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
COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1cc3ccccc3cc1C2=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438220
Phase Preclinical
Structure Type MOL
InChI Key CPLPMGOWEZIFAK-UHFFFAOYSA-M
Parent Compound CHEMBL5500147
Active Moiety CHEMBL5500147
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.50
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21BrN4O3
MW 493.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.49

Activity Summary

IC50 4 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TE-1
CHEMBL2366092
 IC50 6.04 6.04 910.0 1
5637
CHEMBL612565
 IC50 5.98 5.98 1050.0 1
A549
CHEMBL392
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TE-1 IC50 = 910.0 nM 6.04 Antiproliferative activity against human TE-1 cells assessed as inhibition of ce... 38079530
5637 IC50 = 1050.0 nM 5.98 Antiproliferative activity against human 5637 cells assessed as inhibition of ce... 38079530
A549 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38079530

Literature References

PubMed DOI Target Context # Activities
38079530 10.1021/acs.jmedchem.3c01551 A549 1
38079530 10.1021/acs.jmedchem.3c01551 L929 1
38079530 10.1021/acs.jmedchem.3c01551 TE-1 1
38079530 10.1021/acs.jmedchem.3c01551 5637 1

Data from ChEMBL 36 via Core Engine