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

CHEMBL79723

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
CN(C)CCNC(=O)c1ccc(NCCCc2ccc(N(CCCl)CCCl)cc2)c2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79723
Phase Preclinical
Structure Type MOL
InChI Key LCIQCGUCRKNNDP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

566.6
MW (Da)
6.01
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37Cl2N5O
MW 566.58
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.22 6.05 60.0 2
CHO-AA8
CHEMBL614555
 IC50 6.68 6.68 210.0 1
UV4
CHEMBL612800
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 60.0 nM 7.22 In vitro cytotoxicity against murine leukemia P388 cell line. 1992124
CHO-AA8 IC50 = 210.0 nM 6.68 Compound was evaluated for in vitro cytotoxicities against Chinese hamster ovary... 1992124
P388 IC50 = 13300.0 nM 4.88 Optimal dose administered as a single dose by intraperitoneal inoculation of 10 ... 1992124
UV4 IC50 = 19000.0 nM 4.72 Hypersensitivity factor obtained from in vitro cytotoxicities against Chinese ha... 1992124

Literature References

PubMed DOI Target Context # Activities
1992124 10.1021/jm00105a038 P388 3
1992124 10.1021/jm00105a038 CHO-AA8 1
1992124 10.1021/jm00105a038 UV4 1

Data from ChEMBL 36 via Core Engine