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

CHEMBL210696

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
Cc1cc(N)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210696
Phase Preclinical
Structure Type MOL
InChI Key RFBMMGSKTZRYNH-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
6.96
ALogP
5
HBA
2
HBD
63.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32Cl2N4O
MW 511.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.43 7.6333 3.7 3
A549
CHEMBL392
 IC50 8.05 8.05 8.9 1
HCT-116
CHEMBL394
 IC50 8.04 8.04 9.1 1
MX1
CHEMBL613704
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3.7 nM 8.43 Antiproliferative activity against human CCRF-CEM cell line 16759114
A549 IC50 = 8.9 nM 8.05 Antiproliferative activity against human A549 cell line 16759114
HCT-116 IC50 = 9.1 nM 8.04 Antiproliferative activity against human HCT116 cell line 16759114
MX1 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MX1 cell line 16759114
CCRF-CEM IC50 = 54.5 nM 7.26 Antiproliferative activity against human vinblastine resistant CCRF-CEM cell lin... 16759114
CCRF-CEM IC50 = 61.1 nM 7.21 Antiproliferative activity against human taxol resistant CCRF-CEM cell line 16759114

Literature References

PubMed DOI Target Context # Activities
16759114 10.1021/jm060197r CCRF-CEM 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