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Compound Detail

CHEMBL4446479

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCCC1C3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446479
Phase Preclinical
Structure Type MOL
InChI Key CMONGIHNDXAKGU-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.42
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO4
MW 393.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.85

Activity Summary

IC50 14 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.0 9.0 1.0 1
Huh-7
CHEMBL614039
 IC50 8.7 6.875 2.0 4
Mahlavu
CHEMBL4296473
 IC50 8.4 8.1 4.0 4
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
SNU-475
CHEMBL1075586
 IC50 7.82 7.82 15.0 1
Hep 3B2
CHEMBL4296437
 IC50 7.77 7.77 17.0 1
MCF-10A
CHEMBL614321
 IC50 6.7 6.7 200.0 1
HepG2
CHEMBL395
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.0 nM 9.0 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 30716712
Huh-7 IC50 = 2.0 nM 8.7 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 30716712
Mahlavu IC50 = 4.0 nM 8.4 Cytotoxicity against human Mahlavu cells after 48 hrs by RTCA analysis 30716712
Mahlavu IC50 = 10.0 nM 8.0 Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay 30716712
Mahlavu IC50 = 10.0 nM 8.0 Cytotoxicity against human Mahlavu cells after 24 hrs by RTCA analysis 30716712
Mahlavu IC50 = 10.0 nM 8.0 Cytotoxicity against human Mahlavu cells after 72 hrs by RTCA analysis 30716712
Unchecked IC50 = 12.0 nM 7.92 Cytotoxicity against human FOCUS cells after 72 hrs by SRB assay 30716712
SNU-475 IC50 = 15.0 nM 7.82 Cytotoxicity against human SNU475 cells after 72 hrs by SRB assay 30716712
Hep 3B2 IC50 = 17.0 nM 7.77 Cytotoxicity against human Hep3B cells after 72 hrs by SRB assay 30716712
MCF-10A IC50 = 200.0 nM 6.7 Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay 30716712
Huh-7 IC50 = 400.0 nM 6.4 Cytotoxicity against human HuH7 cells after 72 hrs by RTCA analysis 30716712
Huh-7 IC50 = 500.0 nM 6.3 Cytotoxicity against human HuH7 cells after 48 hrs by RTCA analysis 30716712
Huh-7 IC50 = 800.0 nM 6.1 Cytotoxicity against human HuH7 cells after 24 hrs by RTCA analysis 30716712
HepG2 IC50 = 2700.0 nM 5.57 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 30716712

Literature References

PubMed DOI Target Context # Activities
30716712 10.1016/j.ejmech.2019.01.056 Huh-7 37
30716712 10.1016/j.ejmech.2019.01.056 Mahlavu 36
30716712 10.1016/j.ejmech.2019.01.056 Unchecked 3
30716712 10.1016/j.ejmech.2019.01.056 RAC-alpha serine/threonine-protein kinase 3
30716712 10.1016/j.ejmech.2019.01.056 Mitogen-activated protein kinase kinase kinase 5 2
30716712 10.1016/j.ejmech.2019.01.056 MCF7 1
30716712 10.1016/j.ejmech.2019.01.056 HCT-116 1
30716712 10.1016/j.ejmech.2019.01.056 Hep 3B2 1
30716712 10.1016/j.ejmech.2019.01.056 HepG2 1
30716712 10.1016/j.ejmech.2019.01.056 SNU-475 1
30716712 10.1016/j.ejmech.2019.01.056 MCF-12A 1
30716712 10.1016/j.ejmech.2019.01.056 MCF-10A 1

Data from ChEMBL 36 via Core Engine