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Compound Detail

CHEMBL150736

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CN(C)CCCNc1nnc(NCCCN(C)C)c2c1C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150736
Phase Preclinical
Structure Type MOL
InChI Key JAJHKOTWHXODEJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
1.98
ALogP
8
HBA
2
HBD
90.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N6O2
MW 410.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 7.31 6.655 49.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 49.0 nM 7.31 Inhibitory activity against human colon adenocarcinoma cell line LoVo. 7853345
LoVo IC50 = 1000.0 nM 6.0 Inhibitory activity against human colon adenocarcinoma cell line LoVo/Dx. 7853345

Literature References

PubMed DOI Target Context # Activities
7853345 10.1021/jm00003a015 LoVo 2
7853345 10.1021/jm00003a015 Unchecked 1

Data from ChEMBL 36 via Core Engine