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Compound Detail

CHEMBL1443379

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C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1443379
Phase Preclinical
Structure Type MOL
InChI Key HHNCJFKRMZDTHW-WQRDJFRPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.38
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.14

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.03 6.03 930.0 1
HCT-116
CHEMBL394
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 930.0 nM 6.03 Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay 23746477
HCT-116 IC50 = 7600.0 nM 5.12 Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay 23746477

Literature References

PubMed DOI Target Context # Activities
23746477 10.1016/j.bmcl.2013.04.081 Acetylcholinesterase 1
23746477 10.1016/j.bmcl.2013.04.081 HCT-116 1
23746477 10.1016/j.bmcl.2013.04.081 HT-29 1

Data from ChEMBL 36 via Core Engine