Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2401846

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2401846
Phase Preclinical
Structure Type MOL
InChI Key CSZCUROGBVVUSP-VJBPQSTDSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.18
ALogP
7
HBA
4
HBD
120.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N4O4
MW 482.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.77

Activity Summary

IC50 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.89 7.695 13.0 2
Histone deacetylase 1
CHEMBL325
 IC50 7.55 7.335 28.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.35 5.875 450.0 2
MDA-MB-231
CHEMBL400
 IC50 4.85 4.85 14100.0 1
DU-145
CHEMBL613508
 IC50 4.57 4.57 27000.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 13.0 nM 7.89 Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay 23786452
Histone deacetylase 1 IC50 = 28.0 nM 7.55 Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay 23786452
Histone deacetylase 6 IC50 = 32.0 nM 7.5 Inhibition of HDAC6 (unknown origin) 30245394
Histone deacetylase 1 IC50 = 75.0 nM 7.12 Inhibition of HDAC1 (unknown origin) 30245394
Histone deacetylase 8 IC50 = 450.0 nM 6.35 Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay 23786452
Histone deacetylase 8 IC50 = 4000.0 nM 5.4 Inhibition of HDAC8 (unknown origin) 30245394
MDA-MB-231 IC50 = 14100.0 nM 4.85 Cytotoxicity against ERalpha and ERbeta-deficient human MDA-MB-231 cells assesse... 23786452
DU-145 IC50 = 27000.0 nM 4.57 Cytotoxicity against ERalpha-deficient human DU145 cells expressing ERbeta asses... 23786452
MCF7 IC50 = 37300.0 nM 4.43 Cytotoxicity against human MCF7 cells expressing ERalpha and ERbeta assessed as ... 23786452

Literature References

PubMed DOI Target Context # Activities
23786452 10.1021/jm400467w Estrogen receptor beta 1
23786452 10.1021/jm400467w Vero 1
23786452 10.1021/jm400467w Histone deacetylase 8 1
23786452 10.1021/jm400467w MCF7 1
23786452 10.1021/jm400467w Histone deacetylase 1 1
23786452 10.1021/jm400467w DU-145 1
23786452 10.1021/jm400467w MDA-MB-231 1
23786452 10.1021/jm400467w Histone deacetylase 6 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

Data from ChEMBL 36 via Core Engine