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

CHEMBL138595

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
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(N(CCCl)CCCl)cc6)nc5c4)nc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138595
Phase Preclinical
Structure Type MOL
InChI Key BGUPMWNOAXIUCI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

548.5
MW (Da)
5.81
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31Cl2N7
MW 548.52
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.1 6.1 800.0 1
CHO-AA8
CHEMBL614555
 IC50 5.78 5.78 1680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 800.0 nM 6.1 Concentration of the drug to inhibit wild type P388 murine leukemia cell growth ... 7527862
CHO-AA8 IC50 = 1680.0 nM 5.78 Concentration of the drug to inhibit chinese hamster ovary derived cell (AA8) gr... 7527862

Literature References

PubMed DOI Target Context # Activities
7527862 10.1021/jm00051a010 CHO-AA8 2
7527862 10.1021/jm00051a010 Mus musculus 2
7527862 10.1021/jm00051a010 Nucleic Acid 1
7527862 10.1021/jm00051a010 P388 1

Data from ChEMBL 36 via Core Engine