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Compound Detail

CHEMBL115011

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O=C(CCCCCCC(=O)C(F)(F)F)Nc1cccc(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115011
Phase Preclinical
Structure Type MOL
InChI Key MURSHQSEWWUKLX-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
5.76
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.56
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 C21H22F3NO2
MW 377.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 7.48 7.09 33.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 6.92 6.92 120.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.42 6.42 380.0 1
Histone deacetylase (HDAC1 and HDAC2)
CHEMBL2111429
 IC50 6.42 6.42 380.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.85 5.85 1400.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.77 5.77 1700.0 1
HT-1080
CHEMBL614580
 IC50 4.8 4.8 16000.0 2
MDA-MB-435
CHEMBL614697
 IC50 4.64 4.64 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 33.0 nM 7.48 Inhibition of wild type HDAC4 expressed in Escherichia coli 18308563
Histone deacetylase 3 IC50 = 120.0 nM 6.92 Inhibition of HDAC3 in HEK293 cells 18308563
Histone deacetylase 4 IC50 = 200.0 nM 6.7 Inhibition of HDAC4 H976Y mutant expressed in Escherichia coli 18308563
Histone deacetylase IC50 = 380.0 nM 6.42 Inhibitory concentration against human histone deacetylase 14613312
Histone deacetylase (HDAC1 and HDAC2) IC50 = 380.0 nM 6.42 Inhibition of human histone deacetylase (mixture of HDAC1 and HDAC2) prepared fr... 12419380
Histone deacetylase 1 IC50 = 1400.0 nM 5.85 Inhibition of HDAC1 in HEK293 cells 18308563
Histone deacetylase 6 IC50 = 1700.0 nM 5.77 Inhibition of HDAC6 in HEK293 cells 18308563
HT-1080 IC50 = 16000.0 nM 4.8 Inhibitory concentration against HT1080 cells proliferation 14613312
HT-1080 IC50 = 16000.0 nM 4.8 Anti-proliferative activity against human tumor cell line HT1080 12419380
MDA-MB-435 IC50 = 23000.0 nM 4.64 Inhibitory concentration against MDA-435 cells proliferation 14613312
MDA-MB-435 IC50 = 23000.0 nM 4.64 Anti-proliferative activity against human tumor cell line MDA-435 12419380

Literature References

PubMed DOI Target Context # Activities
18308563 10.1016/j.bmcl.2008.02.025 Histone deacetylase 4 2
14613312 10.1021/jm0303094 Histone deacetylase 1
14613312 10.1021/jm0303094 MDA-MB-435 1
14613312 10.1021/jm0303094 HT-1080 1
12419380 10.1016/s0960-894x(02)00754-0 Histone deacetylase (HDAC1 and HDAC2) 1
12419380 10.1016/s0960-894x(02)00754-0 MDA-MB-435 1
12419380 10.1016/s0960-894x(02)00754-0 HT-1080 1
18308563 10.1016/j.bmcl.2008.02.025 Histone deacetylase 1 1
18308563 10.1016/j.bmcl.2008.02.025 Histone deacetylase 3 1
18308563 10.1016/j.bmcl.2008.02.025 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine