Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL55858

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCCc1ccc2c(c1)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55858
Phase Preclinical
Structure Type MOL
InChI Key LYCONGPDLAMOQE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.52
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.76
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 C16H16O2
MW 240.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.59

Activity Summary

IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.4 6.4 400.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.4 6.4 400.0 1
HT-29
CHEMBL384
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 400.0 nM 6.4 Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk... -
SK-MEL-28 IC50 = 400.0 nM 6.4 Cytotoxicity was measured against neoplastic cultured MEL-28 cells of malign hum... -
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ... -
HT-29 IC50 = 1000.0 nM 6.0 Cytotoxicity was measured against neoplastic cultured HT-29 cells of human colon... -

Literature References

PubMed DOI Target Context # Activities
23831506 10.1016/j.ejmech.2013.06.018 Candida albicans 2
23831506 10.1016/j.ejmech.2013.06.018 Candida tropicalis 2
23831506 10.1016/j.ejmech.2013.06.018 Trichophyton mentagrophytes 1
23831506 10.1016/j.ejmech.2013.06.018 Candida parapsilosis 1
23831506 10.1016/j.ejmech.2013.06.018 Pichia kudriavzevii 1
23831506 10.1016/j.ejmech.2013.06.018 Clavispora lusitaniae 1
23831506 10.1016/j.ejmech.2013.06.018 Aspergillus fumigatus 1
23831506 10.1016/j.ejmech.2013.06.018 Aspergillus flavus 1
23831506 10.1016/j.ejmech.2013.06.018 Aspergillus niger 1
23831506 10.1016/j.ejmech.2013.06.018 Fusarium oxysporum 1
- 10.1016/0960-894X(96)00326-5 P388 1
23831506 10.1016/j.ejmech.2013.06.018 Vero 1
23831506 10.1016/j.ejmech.2013.06.018 Aspergillus terreus 1
23831506 10.1016/j.ejmech.2013.06.018 Trichophyton rubrum 1
- 10.1016/0960-894X(96)00326-5 SK-MEL-28 1
- 10.1016/0960-894X(96)00326-5 HT-29 1
- 10.1016/0960-894X(96)00326-5 A549 1

Data from ChEMBL 36 via Core Engine