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Compound Detail

CHEMBL2391211

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CN(C)c1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(N(C)C)cc4)C(=O)/C(=C/c4ccc(N(C)C)cc4)C3)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391211
Phase Preclinical
Structure Type MOL
InChI Key IDJZLBFOQGCELX-NISPWTRESA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

777.0
MW (Da)
6.41
ALogP
8
HBA
0
HBD
87.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H52N6O4
MW 776.98
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.73 4.73 18560.0 1
HCT-116
CHEMBL394
 IC50 4.56 4.56 27370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 18560.0 nM 4.73 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23644215
HCT-116 IC50 = 27370.0 nM 4.56 Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay 23644215

Literature References

PubMed DOI Target Context # Activities
23644215 10.1016/j.ejmech.2013.03.055 HCT-116 2
23644215 10.1016/j.ejmech.2013.03.055 HT-29 2
24657568 10.1016/j.ejmech.2014.03.009 NON-PROTEIN TARGET 1
24657568 10.1016/j.ejmech.2014.03.009 CCRF-CEM 1
24657568 10.1016/j.ejmech.2014.03.009 HeLa 1
24657568 10.1016/j.ejmech.2014.03.009 L1210 1

Data from ChEMBL 36 via Core Engine