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Compound Detail

CHEMBL4076305

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COC1C2=C(OC1(C)C)c1ccc3c(C)cccc3c1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076305
Phase Preclinical
Structure Type MOL
InChI Key GMFSLQQYOWBXSI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.45
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.75
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 C20H18O4
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.47

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2020.0 1
KB
CHEMBL398
 IC50 5.66 5.66 2190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2020.0 nM 5.7 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282
KB IC50 = 2190.0 nM 5.66 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine