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Compound Detail

CHEMBL582854

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CC1(C)CCC[C@]2(C)[C@@H](/C=C/c3ccoc3)C(C=O)=C(O)C(=O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582854
Phase Preclinical
Structure Type MOL
InChI Key KUZVESKWERRMKK-PIOJPPRKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.34
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.84
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 C20H24O4
MW 328.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.22

Activity Summary

IC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.8 4.8 15950.0 1
A-375
CHEMBL613859
 IC50 4.67 4.67 21580.0 1
THP-1
CHEMBL614245
 IC50 4.63 4.63 23360.0 1
A549
CHEMBL392
 IC50 4.42 4.42 37850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 15950.0 nM 4.8 Cytotoxicity against human HL60 cells by MTT assay 19782567
A-375 IC50 = 21580.0 nM 4.67 Cytotoxicity against human A375 cells by MTT assay 19782567
THP-1 IC50 = 23360.0 nM 4.63 Cytotoxicity against human THP1 cells by MTT assay 19782567
A549 IC50 = 37850.0 nM 4.42 Cytotoxicity against human A549 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
19782567 10.1016/j.bmcl.2009.09.032 THP-1 1
19782567 10.1016/j.bmcl.2009.09.032 HL-60 1
19782567 10.1016/j.bmcl.2009.09.032 A-375 1
19782567 10.1016/j.bmcl.2009.09.032 A549 1

Data from ChEMBL 36 via Core Engine