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Compound Detail

CHEMBL393643

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COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCN)c4c(C)c3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393643
Phase Preclinical
Structure Type MOL
InChI Key DJOIHEFMQSELQL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.58
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O
MW 419.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 7.7 7.7 20.0 1
HCT-116
CHEMBL394
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 20.0 nM 7.7 Growth inhibition of mouse NIH3T3 cells by MTT assay 17376678
HCT-116 IC50 = 70.0 nM 7.16 Growth inhibition of human HCT116 cells by MTT assay 17376678

Literature References

PubMed DOI Target Context # Activities
17376678 10.1016/j.bmcl.2006.09.093 NIH3T3 1
17376678 10.1016/j.bmcl.2006.09.093 HCT-116 1

Data from ChEMBL 36 via Core Engine