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Compound Detail

CHEMBL112148

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O=C(CCCCCCOc1ccc(-c2ccccc2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112148
Phase Preclinical
Structure Type MOL
InChI Key LRVOZKXSFOOZRP-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
5.81
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.53
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 C20H21F3O2
MW 350.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.41

Activity Summary

IC50 10 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 5.54 5.54 2900.0 3
Histone deacetylase (HDAC1 and HDAC2)
CHEMBL2111429
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1
HT-1080
CHEMBL614580
 IC50 4.7 4.7 20000.0 2
MDA-MB-435
CHEMBL614697
 IC50 4.52 4.52 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 2900.0 nM 5.54 Inhibitory concentration against human histone deacetylase 14613312
Histone deacetylase IC50 = 2900.0 nM 5.54 Inhibitory activity against Histone deacetylase (HDAC) in K 562 erythroleukemia ... 14592473
Histone deacetylase (HDAC1 and HDAC2) IC50 = 2900.0 nM 5.54 Inhibition of human histone deacetylase (mixture of HDAC1 and HDAC2) prepared fr... 12419380
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of HDAC 18053726
Histone deacetylase IC50 = 2900.0 nM 5.54 Inhibition of HDAC from human K562 cells 18247554
HT-1080 IC50 = 20000.0 nM 4.7 Inhibitory concentration against HT1080 cells proliferation 14613312
HT-1080 IC50 = 20000.0 nM 4.7 Anti-proliferative activity against human tumor cell line HT1080 12419380
MDA-MB-435 IC50 = 30000.0 nM 4.52 Inhibitory concentration against MDA-435 cells proliferation 14613312
MDA-MB-435 IC50 = 30000.0 nM 4.52 Anti-proliferative activity against human tumor cell line MDA-435 12419380

Literature References

PubMed DOI Target Context # Activities
14613312 10.1021/jm0303094 Histone deacetylase 1
14613312 10.1021/jm0303094 MDA-MB-435 1
14613312 10.1021/jm0303094 HT-1080 1
14592473 10.1016/j.bmcl.2003.09.007 Histone deacetylase 1
12951120 10.1016/s0960-894x(03)00685-1 Histone deacetylase (HDAC1 and HDAC2) 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
18053726 10.1016/j.bmc.2007.11.015 Unchecked 1
18247554 10.1021/jm7011408 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine