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Compound Detail

CHEMBL462933

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462933
Phase Preclinical
Structure Type MOL
InChI Key XQXXTTFZQSPXBR-DJJZHVJBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.06
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.67
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 C23H24O8
MW 428.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.50

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.92 6.92 120.0 1
A549
CHEMBL392
 IC50 6.92 6.92 120.0 1
HT-29
CHEMBL384
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 120.0 nM 6.92 Cytotoxicity against mouse P388 cells 7673931
A549 IC50 = 120.0 nM 6.92 Cytotoxicity against human A549 cells 7673931
HT-29 IC50 = 230.0 nM 6.64 Cytotoxicity against human HT-29 cells 7673931

Literature References

PubMed DOI Target Context # Activities
7673931 10.1021/np50120a008 P388 1
7673931 10.1021/np50120a008 A549 1
7673931 10.1021/np50120a008 HT-29 1

Data from ChEMBL 36 via Core Engine