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Compound Detail

CHEMBL395996

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COc1ccc2c(CN3CCCC[C@H]3CO)cc3cc4c(cc3c2c1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395996
Phase Preclinical
Structure Type MOL
InChI Key JPSBFFDONBLBJY-KRWDZBQOSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.08
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.69
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 C23H25NO4
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-1
CHEMBL614393
 IC50 7.0 7.0 100.0 1
KB
CHEMBL398
 IC50 6.92 6.92 120.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 6.8 160.0 1
A549
CHEMBL392
 IC50 6.8 6.8 160.0 1
DU-145
CHEMBL613508
 IC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.85 10000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-1 IC50 = 100.0 nM 7.0 Cytotoxicity against human ZR751cells by SRB microtiter plate assay 17585747
KB IC50 = 120.0 nM 6.92 Cytotoxicity against human KB cells by SRB microtiter plate assay 17585747
A549 IC50 = 160.0 nM 6.8 Cytotoxicity against human A549 cells by SRB microtiter plate assay 17585747
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against multidrug resistant human KB-Vin cells by SRB microtiter pl... 17585747
DU-145 IC50 = 210.0 nM 6.68 Cytotoxicity against human DU145 cells by SRB microtiter plate assay 17585747
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of AP1-mediated transcription in human HepG cells 18077159
Unchecked IC50 = 10200.0 nM 4.99 Inhibition of NF-kappaB-mediated transcription in human HepG cells 18077159
Unchecked IC50 = 18500.0 nM 4.73 Inhibition of CRE-mediated transcription in human HepG cells 18077159
Unchecked IC50 = 20700.0 nM 4.68 Inhibition of GRE-mediated transcription in human HepG cells 18077159

Literature References

PubMed DOI Target Context # Activities
18077159 10.1016/j.bmcl.2007.11.054 Unchecked 4
17585747 10.1021/jm061366a A549 1
17585747 10.1021/jm061366a KB 1
17585747 10.1021/jm061366a DU-145 1
17585747 10.1021/jm061366a ZR-75-1 1
17585747 10.1021/jm061366a NON-PROTEIN TARGET 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