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Compound Detail

CHEMBL4082736

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Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCCCC(=O)NO)C(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082736
Phase Preclinical
Structure Type MOL
InChI Key XEGNPGCNJFWYGJ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.69
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O4
MW 479.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.68 5.68 2090.0 1
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 5.55 5.5025 2810.0 4
A2780cisR
CHEMBL614023
 IC50 5.37 5.37 4290.0 1
CAL-27
CHEMBL1075408
 IC50 5.34 5.34 4520.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2090.0 nM 5.68 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
Histone deacetylase 1/2/3/6 IC50 = 2810.0 nM 5.55 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Histone deacetylase 1/2/3/6 IC50 = 2940.0 nM 5.53 Inhibition of HDAC1/2/3/6 in human Cal27 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
Histone deacetylase 1/2/3/6 IC50 = 3220.0 nM 5.49 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 3630.0 nM 5.44 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
A2780cisR IC50 = 4290.0 nM 5.37 Cytotoxicity against human A2780cisR cells assessed as cell survival after 72 hr... 28574690
CAL-27 IC50 = 4520.0 nM 5.34 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
Unchecked IC50 = 19000.0 nM 4.72 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 28574690

Literature References

PubMed DOI Target Context # Activities
28574690 10.1021/acs.jmedchem.7b00197 Histone deacetylase 1/2/3/6 4
28574690 10.1021/acs.jmedchem.7b00197 A2780cisR 1
28574690 10.1021/acs.jmedchem.7b00197 A2780 1
28574690 10.1021/acs.jmedchem.7b00197 Unchecked 1
28574690 10.1021/acs.jmedchem.7b00197 CAL-27 1

Data from ChEMBL 36 via Core Engine