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Compound Detail

CHEMBL4879154

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CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4879154
Phase Preclinical
Structure Type MOL
InChI Key FIBXGIRQFZKTBU-BVAGGSTKSA-N
5
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
5.52
ALogP
6
HBA
4
HBD
130.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N6O3
MW 540.67
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.8 7.8 16.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.75 7.75 18.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.39 7.39 41.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 6.06 5.6733 880.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.46 4.46 35000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0001 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 16.0 nM 7.8 Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... 33854701
Histone deacetylase 3 IC50 = 18.0 nM 7.75 Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... 33854701
Histone deacetylase 2 IC50 = 41.0 nM 7.39 Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... 33854701
Class 1 histone deacetylase IC50 = 880.0 nM 6.06 Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... 33854701
Class 1 histone deacetylase IC50 = 2300.0 nM 5.64 Inhibition of class 1 HDAC in quiescent human primary T-cell model of VSV-G pseu... 33854701
Class 1 histone deacetylase IC50 = 4800.0 nM 5.32 Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... 33854701
Cytochrome P450 2C9 IC50 = 35000.0 nM 4.46 Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydro... 33854701

Literature References

PubMed DOI Target Context # Activities
33854701 10.1021/acsmedchemlett.1c00074 Class 1 histone deacetylase 3
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 1 1
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 2 1
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 3 1
33854701 10.1021/acsmedchemlett.1c00074 Nuclear receptor subfamily 1 group I member 2 1
33854701 10.1021/acsmedchemlett.1c00074 Cytochrome P450 2C9 1
33854701 10.1021/acsmedchemlett.1c00074 Cytochrome P450 3A4 1
33854701 10.1021/acsmedchemlett.1c00074 ADMET 1

Data from ChEMBL 36 via Core Engine