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Compound Detail

CHEMBL138738

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CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(CCc6ccc(N(CCCl)CCCl)cc6)nc5c4)nc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138738
Phase Preclinical
Structure Type MOL
InChI Key LEQWZIAWQWUXJJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
5.93
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35Cl2N7
MW 576.58
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.0 8.0 10.0 1
CHO-AA8
CHEMBL614555
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 10.0 nM 8.0 Concentration of the drug to inhibit wild type P388 murine leukemia cell growth ... 7527862
CHO-AA8 IC50 = 330.0 nM 6.48 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 Mus musculus 2
7527862 10.1021/jm00051a010 Nucleic Acid 1
7527862 10.1021/jm00051a010 P388 1
7527862 10.1021/jm00051a010 CHO-AA8 1
7527862 10.1021/jm00051a010 Unchecked 1

Data from ChEMBL 36 via Core Engine