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Compound Detail

CHEMBL311894

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CO/N=C/[C@@H]1Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311894
Phase Preclinical
Structure Type MOL
InChI Key FDECRUZFDZBDAA-LHMXNNLQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.17
ALogP
9
HBA
0
HBD
94.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO8
MW 457.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.96 4.96 10940.0 1
A549
CHEMBL392
 IC50 4.66 4.66 21880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 10940.0 nM 4.96 Antineoplastic activity against P-388 (murine leukemia) cell line. -
A549 IC50 = 21880.0 nM 4.66 Antineoplastic activity against A-549 (human lung carcinoma) cell line. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00432-S P388 1
- 10.1016/0960-894X(95)00432-S A549 1
- 10.1016/0960-894X(95)00432-S HT-29 1
- 10.1016/0960-894X(95)00432-S SK-MEL-28 1
- 10.1016/0960-894X(95)00432-S CV-1 1

Data from ChEMBL 36 via Core Engine