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Compound Detail

CHEMBL99456

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O=C(CCCCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99456
Phase Preclinical
Structure Type MOL
InChI Key CHORFZKELKILNA-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
5.14
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrNO3
MW 404.30
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.28

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.7 8.7 2.0 3
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
MDA-MB-231
CHEMBL400
 IC50 7.3 7.3 50.0 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 700.0 1
NCI-H446
CHEMBL612440
 IC50 6.16 6.16 700.0 1
T-24
CHEMBL614774
 IC50 6.1 6.1 800.0 1
DU-145
CHEMBL613508
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.52 5.52 3000.0 1
SW48
CHEMBL614055
 IC50 5.52 5.52 3000.0 1
HMEC
CHEMBL614734
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.0 nM 8.7 Inhibitory concentration against recombinant human Histone deacetylase 1 14613312
Histone deacetylase 1 IC50 = 2.0 nM 8.7 Inhibition against partially purified human histone deacetylase 1 (HDAC-1) 12061890
Histone deacetylase 1 IC50 = 2.0 nM 8.7 Inhibition of human HDAC1 19136179
Unchecked IC50 = 1.995 nM 8.7 Inhibition of HDAC 19136179
MDA-MB-231 IC50 = 50.0 nM 7.3 Inhibitory concentration required to reduce MDAmb 231 tumor cell growth by 50% i... 12061890
A549 IC50 = 300.0 nM 6.52 Inhibitory concentration required to reduce A549 tumor cell growth by 50% in MTT... 12061890
HCT-116 IC50 = 700.0 nM 6.16 Inhibitory concentration required to reduce HCT 116 tumor cell growth by 50% in ... 12061890
NCI-H446 IC50 = 700.0 nM 6.16 Inhibitory concentration required to reduce H446 tumor cell growth by 50% in MTT... 12061890
T-24 IC50 = 800.0 nM 6.1 Inhibitory concentration required to reduce T24 tumor cell growth by 50% in MTT ... 12061890
DU-145 IC50 = 1000.0 nM 6.0 Inhibitory concentration required to reduce DU145 tumor cell growth by 50% in MT... 12061890
SW48 IC50 = 3000.0 nM 5.52 Inhibitory concentration required to reduce SW48 tumor cell growth by 50% in MTT... 12061890
MCF7 IC50 = 3000.0 nM 5.52 Inhibitory concentration required to reduce MCF-7 tumor cell growth by 50% in MT... 12061890
HMEC IC50 = 7000.0 nM 5.16 Inhibitory concentration required to reduce normal human epithelial cell line (H... 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
19136179 10.1016/j.ejmech.2008.12.008 Histone deacetylase 1 1
19136179 10.1016/j.ejmech.2008.12.008 Unchecked 1

Data from ChEMBL 36 via Core Engine