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Compound Detail

CHEMBL1958071

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958071
Phase Preclinical
Structure Type MOL
InChI Key ANTGAFQZQJMDNP-OAHLLOKOSA-N
14
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.93
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.61
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 C24H27NO3
MW 377.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.39

Activity Summary

IC50 21 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.3 8.3 5.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.13 7.885 7.4 2
Huh-7
CHEMBL614039
 IC50 8.1 6.5675 8.0 4
SNU-475
CHEMBL1075586
 IC50 7.85 7.85 14.0 1
Hep 3B2
CHEMBL4296437
 IC50 7.8 7.8 16.0 1
Mahlavu
CHEMBL4296473
 IC50 7.8 6.78 16.0 4
L1210
CHEMBL386
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
HepG2
CHEMBL395
 IC50 7.22 7.22 60.0 1
HeLa
CHEMBL399
 IC50 7.18 7.18 66.0 1
MCF-12A
CHEMBL614322
 IC50 7.16 7.16 70.0 1
MCF-10A
CHEMBL614321
 IC50 6.85 6.85 140.0 1
CCRF-CEM
CHEMBL382
 IC50 6.73 6.73 185.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5.0 nM 8.3 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 30716712
NON-PROTEIN TARGET IC50 = 7.4 nM 8.13 Antiproliferative activity against human HMEC1 cells after 4 days by Coulter cou... 25626146
Huh-7 IC50 = 8.0 nM 8.1 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 30716712
SNU-475 IC50 = 14.0 nM 7.85 Cytotoxicity against human SNU475 cells after 72 hrs by SRB assay 30716712
Mahlavu IC50 = 16.0 nM 7.8 Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay 30716712
Hep 3B2 IC50 = 16.0 nM 7.8 Cytotoxicity against human Hep3B cells after 72 hrs by SRB assay 30716712
L1210 IC50 = 19.0 nM 7.72 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 25626146
Unchecked IC50 = 20.0 nM 7.7 Cytotoxicity against human FOCUS cells after 72 hrs by SRB assay 30716712
NON-PROTEIN TARGET IC50 = 23.0 nM 7.64 Antiproliferative activity against bovine BAEC cells after 3 days by Coulter cou... 25626146
HepG2 IC50 = 60.0 nM 7.22 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 30716712
HeLa IC50 = 66.0 nM 7.18 Antiproliferative activity against human HeLa cells after 4 days by Coulter coun... 25626146
MCF-12A IC50 = 70.0 nM 7.16 Cytotoxicity against human MCF12A cells after 72 hrs by SRB assay 30716712
MCF-10A IC50 = 140.0 nM 6.85 Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay 30716712
CCRF-CEM IC50 = 185.0 nM 6.73 Antiproliferative activity against human CEM cells after 96 hrs by Coulter count... 25626146
Mahlavu IC50 = 200.0 nM 6.7 Cytotoxicity against human Mahlavu cells after 24 hrs by RTCA analysis 30716712
Mahlavu IC50 = 400.0 nM 6.4 Cytotoxicity against human Mahlavu cells after 48 hrs by RTCA analysis 30716712
Mahlavu IC50 = 600.0 nM 6.22 Cytotoxicity against human Mahlavu cells after 72 hrs by RTCA analysis 30716712
HCT-116 IC50 = 700.0 nM 6.16 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 30716712
Huh-7 IC50 = 700.0 nM 6.16 Cytotoxicity against human HuH7 cells after 48 hrs by RTCA analysis 30716712
Huh-7 IC50 = 700.0 nM 6.16 Cytotoxicity against human HuH7 cells after 72 hrs by RTCA analysis 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
27153347 10.1016/j.ejmech.2016.04.063 NON-PROTEIN TARGET 6
25626146 10.1016/j.ejmech.2015.01.038 DNA topoisomerase 2-alpha 4
30716712 10.1016/j.ejmech.2019.01.056 Unchecked 3
25626146 10.1016/j.ejmech.2015.01.038 DNA topoisomerase 1 2
25626146 10.1016/j.ejmech.2015.01.038 NON-PROTEIN TARGET 2
30716712 10.1016/j.ejmech.2019.01.056 Mitogen-activated protein kinase kinase kinase 5 2
25626146 10.1016/j.ejmech.2015.01.038 HeLa 1
25626146 10.1016/j.ejmech.2015.01.038 CCRF-CEM 1
25626146 10.1016/j.ejmech.2015.01.038 NAD-dependent protein deacetylase sirtuin-1 1
25626146 10.1016/j.ejmech.2015.01.038 NAD-dependent protein deacetylase sirtuin-2 1
25626146 10.1016/j.ejmech.2015.01.038 L1210 1
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-2 1
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-1 1
22417638 10.1016/j.ejmech.2012.02.048 A549 1
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

Data from ChEMBL 36 via Core Engine