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

CHEMBL378694

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
COc1cc(N)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378694
Phase Preclinical
Structure Type MOL
InChI Key ZWGJYWGVBAFPDX-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
6.66
ALogP
6
HBA
2
HBD
72.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32Cl2N4O2
MW 527.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.85

Activity Summary

IC50 7 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.38 7.8525 4.2 4
MX1
CHEMBL613704
 IC50 8.25 8.25 5.6 1
HCT-116
CHEMBL394
 IC50 7.86 7.86 13.8 1
A549
CHEMBL392
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4.2 nM 8.38 Antiproliferative activity against human CCRF-CEM cell line 16759114
CCRF-CEM IC50 = 4.2 nM 8.38 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT-tetrazolium assay 18752869
MX1 IC50 = 5.6 nM 8.25 Antiproliferative activity against human MX1 cell line 16759114
HCT-116 IC50 = 13.8 nM 7.86 Antiproliferative activity against human HCT116 cell line 16759114
A549 IC50 = 19.0 nM 7.72 Antiproliferative activity against human A549 cell line 16759114
CCRF-CEM IC50 = 43.9 nM 7.36 Antiproliferative activity against human taxol resistant CCRF-CEM cell line 16759114
CCRF-CEM IC50 = 51.3 nM 7.29 Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin... 16759114

Literature References

PubMed DOI Target Context # Activities
16759114 10.1021/jm060197r CCRF-CEM 3
18752869 10.1016/j.ejmech.2008.07.016 CCRF-CEM 3
18752869 10.1016/j.ejmech.2008.07.016 No relevant target 3
16759114 10.1021/jm060197r MX1 2
16759114 10.1021/jm060197r A549 1
16759114 10.1021/jm060197r HCT-116 1
16759114 10.1021/jm060197r Mus musculus 1

Data from ChEMBL 36 via Core Engine