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Compound Detail

CHEMBL134422

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

Basic Information

ChEMBL ID CHEMBL134422
Phase Preclinical
Structure Type MOL
InChI Key FHJOVCXYDFJSID-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

500.1
MW (Da)
5.20
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClN7
MW 500.05
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.3 6.3 500.0 1
CHO-AA8
CHEMBL614555
 IC50 5.24 5.24 5750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 500.0 nM 6.3 Concentration of the drug to inhibit wild type P388 murine leukemia cell growth ... 7527862
CHO-AA8 IC50 = 5750.0 nM 5.24 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 P388 1
7527862 10.1021/jm00051a010 CHO-AA8 1
7527862 10.1021/jm00051a010 Unchecked 1

Data from ChEMBL 36 via Core Engine