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Compound Detail

CHEMBL3341767

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COc1ccc(/C=C/[C@@]23C=CC4(OO2)C(C)(C)CCC[C@]4(C)O3)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3341767
Phase Preclinical
Structure Type MOL
InChI Key CLJFDRRDFKCGCH-FCAMMVKKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.68
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O6
MW 402.49
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.30

Activity Summary

IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.16 5.16 7000.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1
THP-1
CHEMBL614245
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7000.0 nM 5.16 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 25259515
MCF7 IC50 = 18000.0 nM 4.75 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 25259515
THP-1 IC50 = 25000.0 nM 4.6 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 25259515

Literature References

PubMed DOI Target Context # Activities
25259515 10.1016/j.ejmech.2014.09.049 A549 7
25259515 10.1016/j.ejmech.2014.09.049 THP-1 1
25259515 10.1016/j.ejmech.2014.09.049 NON-PROTEIN TARGET 1
25259515 10.1016/j.ejmech.2014.09.049 MCF7 1

Data from ChEMBL 36 via Core Engine