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Compound Detail

CHEMBL2235100

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Cc1ccc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2235100
Phase Preclinical
Structure Type MOL
InChI Key AAUJPOQBZNLLDP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
3.92
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14O5
MW 334.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.87

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.4 5.4 4000.0 1
KB
CHEMBL398
 IC50 4.72 4.72 18900.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 4000.0 nM 5.4 Cytotoxicity against Homo sapiens (human) SW480 cells after 72 hr by MTT assay -
KB IC50 = 18900.0 nM 4.72 Cytotoxicity against Homo sapiens (human) KB cells after 72 hr by MTT assay -
A549 IC50 = 30000.0 nM 4.52 Cytotoxicity against Homo sapiens (human) A549 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9937-1 KB 8
- 10.1007/s00044-011-9937-1 HEK293 1
- 10.1007/s00044-011-9937-1 SW480 1
- 10.1007/s00044-011-9937-1 A549 1

Data from ChEMBL 36 via Core Engine