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Compound Detail

CHEMBL300122

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CC(C)=CCCC1=CCC2C(=O)c3ccccc3C(=O)C2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300122
Phase Preclinical
Structure Type MOL
InChI Key JMNCKDJXDFRJDK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.76
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O2
MW 294.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.53

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.07 5.07 8500.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 8500.0 nM 5.07 Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk... -
A549 IC50 = 8500.0 nM 5.07 Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00326-5 P388 1
- 10.1016/0960-894X(96)00326-5 A549 1
- 10.1016/0960-894X(96)00326-5 HT-29 1
- 10.1016/0960-894X(96)00326-5 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine