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Compound Detail

CHEMBL223072

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CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2ccnc2)C(C)(C)CCC1n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223072
Phase Preclinical
Structure Type MOL
InChI Key YATHTDAMJIBVQL-NOTPUAICSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
6.10
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O
MW 416.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.04

Activity Summary

IC50 8 meas. best 10.3
Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.3 10.3 0.1 1
Cytochrome P450 26A1
CHEMBL5141
 IC50 8.28 7.9633 5.2 3
T47D
CHEMBL614361
 IC50 8.05 8.05 9.0 1
Unchecked
CHEMBL612545
 Ki 7.21 7.21 62.0 1
MCF7
CHEMBL387
 IC50 6.89 6.89 130.0 1
PC-3
CHEMBL390
 IC50 5.24 5.24 5800.0 1
LNCaP
CHEMBL612518
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.05 nM 10.3 Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed... 15615521
Cytochrome P450 26A1 IC50 = 5.2 nM 8.28 Inhibition of ATRA-induced CYP26 in human T47D cell microsome assessed as ATRA m... 15615521
T47D IC50 = 9.0 nM 8.05 Growth inhibition of human T47D cells after 6 days by MTT assay 15615521
Cytochrome P450 26A1 IC50 = 10.0 nM 8.0 Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism... 15615521
Cytochrome P450 26A1 IC50 = 24.7 nM 7.61 Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism... 15615521
Unchecked Ki = 62.0 nM 7.21 Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed... 15615521
MCF7 IC50 = 130.0 nM 6.89 Growth inhibition of human MCF7 cells after 6 days by MTT assay 15615521
PC-3 IC50 = 5800.0 nM 5.24 Growth inhibition of human PC3 cells after 6 days by MTT assay 15615521
LNCaP IC50 = 10000.0 nM 5.0 Growth inhibition of human LNCaP cells after 6 days by MTT assay 15615521

Literature References

PubMed DOI Target Context # Activities
15615521 10.1021/jm0401457 Cytochrome P450 26A1 3
15615521 10.1021/jm0401457 Unchecked 2
15615521 10.1021/jm0401457 MCF7 2
15615521 10.1021/jm0401457 T47D 2
15615521 10.1021/jm0401457 LNCaP 2
15615521 10.1021/jm0401457 MDA-MB-231 1
15615521 10.1021/jm0401457 PC-3 1

Data from ChEMBL 36 via Core Engine