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Compound Detail

CHEMBL95273

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O=C(CCCCCCC(=O)c1ccc2ccccc2c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95273
Phase Preclinical
Structure Type MOL
InChI Key YCVDCFVYXFFOOM-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.87
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.34
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 C18H21NO3
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.3 8.3 5.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 7.46 7.46 35.0 1
MDA-MB-231
CHEMBL400
 IC50 6.02 6.02 950.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
NCI-H446
CHEMBL612440
 IC50 5.82 5.82 1500.0 1
HMEC
CHEMBL614734
 IC50 5.4 5.4 4000.0 1
SW48
CHEMBL614055
 IC50 5.19 5.19 6500.0 1
T-24
CHEMBL614774
 IC50 4.77 4.77 17000.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1
A549
CHEMBL392
 IC50 4.54 4.54 29000.0 1
DU-145
CHEMBL613508
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 5.0 nM 8.3 Inhibitory concentration against recombinant human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 5.0 nM 8.3 Inhibition against partially purified human histone deacetylase 1 (HDAC-1) 12061890
Histone deacetylase 8 IC50 = 35.0 nM 7.46 Inhibition of Homo sapiens (human) HDAC8 -
MDA-MB-231 IC50 = 950.0 nM 6.02 Inhibitory concentration required to reduce MDAmb 231 tumor cell growth by 50% i... 12061890
HCT-116 IC50 = 1500.0 nM 5.82 Inhibitory concentration required to reduce HCT 116 tumor cell growth by 50% in ... 12061890
NCI-H446 IC50 = 1500.0 nM 5.82 Inhibitory concentration required to reduce H446 tumor cell growth by 50% in MTT... 12061890
HMEC IC50 = 4000.0 nM 5.4 Inhibitory concentration required to reduce normal human epithelial cell line (H... 12061890
SW48 IC50 = 6500.0 nM 5.19 Inhibitory concentration required to reduce SW48 tumor cell growth by 50% in MTT... 12061890
T-24 IC50 = 17000.0 nM 4.77 Inhibitory concentration required to reduce T24 tumor cell growth by 50% in MTT ... 12061890
MCF7 IC50 = 25000.0 nM 4.6 Inhibitory concentration required to reduce MCF-7 tumor cell growth by 50% in MT... 12061890
A549 IC50 = 29000.0 nM 4.54 Inhibitory concentration required to reduce A549 tumor cell growth by 50% in MTT... 12061890
DU-145 IC50 = 29000.0 nM 4.54 Inhibitory concentration required to reduce DU145 tumor cell growth by 50% in MT... 12061890

Literature References

PubMed DOI Target Context # Activities
14613312 10.1021/jm0303094 Histone deacetylase 1 1
12061890 10.1021/jm020154k Histone deacetylase 1 1
12061890 10.1021/jm020154k T-24 1
12061890 10.1021/jm020154k HCT-116 1
12061890 10.1021/jm020154k SW48 1
12061890 10.1021/jm020154k A549 1
12061890 10.1021/jm020154k NCI-H446 1
12061890 10.1021/jm020154k DU-145 1
12061890 10.1021/jm020154k MDA-MB-231 1
12061890 10.1021/jm020154k MCF7 1
12061890 10.1021/jm020154k HMEC 1
- 10.1007/s00044-011-9571-y Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine