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Compound Detail

CHEMBL2401849

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CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2401849
Phase Preclinical
Structure Type MOL
InChI Key QMIYTBVVEXLKCW-CUXNAULPSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

633.8
MW (Da)
8.35
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H47N3O4
MW 633.83
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.66

Activity Summary

IC50 13 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.9 6.9 127.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.66 6.3267 221.0 3
Histone deacetylase 1
CHEMBL325
 IC50 5.57 5.57 2700.0 3
Vero
CHEMBL391
 IC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3800.0 2
MDA-MB-231
CHEMBL400
 IC50 5.09 5.09 8100.0 2
DU-145
CHEMBL613508
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 127.0 nM 6.9 Antagonist activity at Gal4 DBD-fused human ERalpha LBD expressed in HEK293T cel... 23786452
Histone deacetylase 6 IC50 = 221.0 nM 6.66 Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay 23786452
Histone deacetylase 6 IC50 = 221.0 nM 6.66 Inhibition of HDAC6 (unknown origin) 30245394
Histone deacetylase 6 IC50 = 2200.0 nM 5.66 Inhibition of HDAC6 (unknown origin) 38588626
Histone deacetylase 1 IC50 = 2700.0 nM 5.57 Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay 23786452
Histone deacetylase 1 IC50 = 2700.0 nM 5.57 Inhibition of HDAC1 (unknown origin) 30245394
Histone deacetylase 1 IC50 = 2700.0 nM 5.57 Inhibition of HDAC1 (unknown origin) 38588626
Vero IC50 = 3600.0 nM 5.44 Cytotoxicity against african green monkey Vero cells assessed as growth inhibiti... 23786452
MCF7 IC50 = 3800.0 nM 5.42 Cytotoxicity against human MCF7 cells expressing ERalpha and ERbeta assessed as ... 23786452
MCF7 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MCF7 cells 38588626
MDA-MB-231 IC50 = 8100.0 nM 5.09 Cytotoxicity against ERalpha and ERbeta-deficient human MDA-MB-231 cells assesse... 23786452
MDA-MB-231 IC50 = 8100.0 nM 5.09 Antiproliferative activity against human MDA-MB-231 cells 38588626
DU-145 IC50 = 14100.0 nM 4.85 Cytotoxicity against ERalpha-deficient human DU145 cells expressing ERbeta asses... 23786452

Literature References

PubMed DOI Target Context # Activities
23786452 10.1021/jm400467w MCF7 2
23786452 10.1021/jm400467w Histone deacetylase 8 1
23786452 10.1021/jm400467w Histone deacetylase 1 1
23786452 10.1021/jm400467w Histone deacetylase 6 1
23786452 10.1021/jm400467w DU-145 1
23786452 10.1021/jm400467w MDA-MB-231 1
23786452 10.1021/jm400467w Vero 1
23786452 10.1021/jm400467w ADMET 1
23786452 10.1021/jm400467w Estrogen receptor 1
30245394 10.1016/j.ejmech.2018.08.073 Histone deacetylase 6 1
30245394 10.1016/j.ejmech.2018.08.073 Histone deacetylase 1 1
30245394 10.1016/j.ejmech.2018.08.073 Histone deacetylase 8 1
38588626 10.1016/j.ejmech.2024.116393 Histone deacetylase 1 1
38588626 10.1016/j.ejmech.2024.116393 Histone deacetylase 6 1
38588626 10.1016/j.ejmech.2024.116393 MCF7 1
38588626 10.1016/j.ejmech.2024.116393 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine