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Compound Detail

CHEMBL395994

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COc1ccc2c(CN3CCC[C@H]3CO)cc3cc4c(cc3c2c1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395994
Phase Preclinical
Structure Type MOL
InChI Key MUGBUMZPPNMDIT-INIZCTEOSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.69
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.03

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.6733 19000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 700.0 nM 6.16 Cytotoxicity against human A549 cells by SRB microtiter plate assay 17585747
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of GRE-mediated transcription in human HepG cells 18077159
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of NF-kappaB-mediated transcription in human HepG cells 18077159
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of CRE-mediated transcription in human HepG cells 18077159

Literature References

PubMed DOI Target Context # Activities
18077159 10.1016/j.bmcl.2007.11.054 Unchecked 7
17585747 10.1021/jm061366a A549 1
18077159 10.1016/j.bmcl.2007.11.054 NON-PROTEIN TARGET 1
18077159 10.1016/j.bmcl.2007.11.054 PANC-1 1
18077159 10.1016/j.bmcl.2007.11.054 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine