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Compound Detail

CHEMBL55266

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CC(C)=CCCC1=CCC2=C(C1)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55266
Phase Preclinical
Structure Type MOL
InChI Key ZSZWLHLIALYGGQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.46
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.56
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 C16H18O2
MW 242.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.12

Activity Summary

IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.0 6.0 1000.0 1
HT-29
CHEMBL384
 IC50 5.68 5.68 2100.0 1
A549
CHEMBL392
 IC50 5.68 5.68 2100.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1000.0 nM 6.0 Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk... -
A549 IC50 = 2100.0 nM 5.68 Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ... -
HT-29 IC50 = 2100.0 nM 5.68 Cytotoxicity was measured against neoplastic cultured HT-29 cells of human colon... -
SK-MEL-28 IC50 = 2100.0 nM 5.68 Cytotoxicity was measured against neoplastic cultured MEL-28 cells of malign hum... -

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