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Compound Detail

CHEMBL4059953

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CCCCNC(=O)CN(CCCCCC(=O)NO)C(=O)c1ccc(N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059953
Phase Preclinical
Structure Type MOL
InChI Key DYRUOELLDRMZCM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.18
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N4O4
MW 406.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1/2/3/6
CHEMBL3430896
 IC50 6.1 6.0525 800.0 4
CAL-27
CHEMBL1075408
 IC50 5.73 5.73 1870.0 1
A2780
CHEMBL614004
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2110.0 1
A2780cisR
CHEMBL614023
 IC50 5.5 5.5 3190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1/2/3/6 IC50 = 800.0 nM 6.1 Inhibition of HDAC1/2/3/6 in human Cal27CisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 820.0 nM 6.09 Inhibition of HDAC1/2/3/6 in human A2780cisR cells using Boc-Lys(epsilon-Ac)-AMC... 28574690
Histone deacetylase 1/2/3/6 IC50 = 870.0 nM 6.06 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 = 1090.0 nM 5.96 Inhibition of HDAC1/2/3/6 in human A2780 cells using Boc-Lys(epsilon-Ac)-AMC as ... 28574690
CAL-27 IC50 = 1870.0 nM 5.73 Cytotoxicity against human CAL27 cells assessed as cell survival after 72 hrs by... 28574690
A2780 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A2780 cells assessed as cell survival after 72 hrs by... 28574690
Unchecked IC50 = 2110.0 nM 5.68 Cytotoxicity against human Cal27CisR cells assessed as cell survival after 72 hr... 28574690
A2780cisR IC50 = 3190.0 nM 5.5 Cytotoxicity against human A2780cisR 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