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Compound Detail

CHEMBL4641682

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CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641682
Phase Preclinical
Structure Type MOL
InChI Key YNOXQYPNBSQQEI-FQEVSTJZSA-N
6
Targets
7
Activities
2
Assay Types
15
PK Parameters
14
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.76
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28FN5O3
MW 453.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 10.1
EC50 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 10.1 10.05 0.1 2
Histone deacetylase 3
CHEMBL1829
 IC50 10.06 10.06 0.1 1
Histone deacetylase 3/NCoR1
CHEMBL3038484
 IC50 10.06 10.06 0.1 1
Histone deacetylase 2
CHEMBL1937
 IC50 9.33 9.33 0.5 1
Histone deacetylase 8
CHEMBL3192
 IC50 8.52 8.52 3.0 1
Class 1 histone deacetylase
CHEMBL4523988
 EC50 8.33 8.33 4.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 54.0 mL.min-1.kg-1 Mus musculus
CL 156.0 mL.min-1.kg-1 Rattus norvegicus
CL 61.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 480.0 nM Mus musculus
Cmax 50.0 nM Rattus norvegicus
Cmax 71.0 nM Canis lupus familiaris
F 18.0 % Mus musculus
F 16.0 % Rattus norvegicus
F 7.2 % Canis lupus familiaris
T1/2 5.2 hr Mus musculus
T1/2 5.5 hr Rattus norvegicus
T1/2 2.3 hr Canis lupus familiaris
Tmax 0.25 hr Mus musculus
Tmax 0.38 hr Rattus norvegicus
Tmax 0.75 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.08 nM 10.1 Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK29... 32676157
Histone deacetylase 3/NCoR1 IC50 = 0.087 nM 10.06 Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (... 32676157
Histone deacetylase 3 IC50 = 0.087 nM 10.06 Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK29... 33335670
Histone deacetylase 1 IC50 = 0.1 nM 10.0 Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK29... 33335670
Histone deacetylase 2 IC50 = 0.47 nM 9.33 Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in bacul... 32676157
Histone deacetylase 8 IC50 = 3.0 nM 8.52 Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR ... 32676157
Class 1 histone deacetylase EC50 = 4.7 nM 8.33 Inhibition of class 1 HDAC in human Jurkat model of HIV latency assessed as reac... 32676157

Literature References

PubMed DOI Target Context # Activities
32676157 10.1021/acsmedchemlett.0c00302 ADMET 26
32676157 10.1021/acsmedchemlett.0c00302 Class 1 histone deacetylase 5
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 3/NCoR1 3
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 1 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 2 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 6 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 8 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 4 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 5 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 7 1
32676157 10.1021/acsmedchemlett.0c00302 Histone deacetylase 11 1
32676157 10.1021/acsmedchemlett.0c00302 Unchecked 1
33335670 10.1021/acsmedchemlett.0c00462 Histone deacetylase 1 1
33335670 10.1021/acsmedchemlett.0c00462 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine