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Compound Detail

CHEMBL244677

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CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4ccc5c(c4)OCO5)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244677
Phase Preclinical
Structure Type MOL
InChI Key CKASEIUTHLWGNS-MXAYSNPKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.48
ALogP
6
HBA
0
HBD
71.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O4
MW 415.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 5.08 5.08 8300.0 1
HCT-15
CHEMBL612263
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 8300.0 nM 5.08 Antiproliferative activity against LoVo cells after 72 hrs by MTT assay 17658777
HCT-15 IC50 = 9000.0 nM 5.05 Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay 17658777

Literature References

PubMed DOI Target Context # Activities
17658777 10.1021/jm070315q L1210 8
17658777 10.1021/jm070315q Mus musculus 3
17658777 10.1021/jm070315q NON-PROTEIN TARGET 2
17658777 10.1021/jm070315q HCT-15 1
17658777 10.1021/jm070315q LoVo 1
17658777 10.1021/jm070315q A549 1
17658777 10.1021/jm070315q MCF7 1

Data from ChEMBL 36 via Core Engine