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Compound Detail

CHEMBL4861270

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

Basic Information

ChEMBL ID CHEMBL4861270
Phase Preclinical
Structure Type MOL
InChI Key CZYALTGXIQQGCT-NSYGIPOTSA-N
6
Targets
8
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
6.28
ALogP
5
HBA
4
HBD
115.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N5O3
MW 511.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.39

Activity Summary

IC50 7 meas. best 7.43
EC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.43 7.43 37.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.26 7.26 55.2 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.06 7.06 87.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 6.62 5.9333 240.0 3
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.72 5.72 1900.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
F 26.0 % Rattus norvegicus
Fu 0.0006 - Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 37.0 nM 7.43 Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... 33854701
Histone deacetylase 3 IC50 = 55.2 nM 7.26 Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... 33854701
Histone deacetylase 2 IC50 = 87.0 nM 7.06 Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... 33854701
Class 1 histone deacetylase IC50 = 240.0 nM 6.62 Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... 33854701
Nuclear receptor subfamily 1 group I member 2 EC50 = 1900.0 nM 5.72 Activation of PXR (unknown origin) expressed in human DPX2 cells co-expressing l... 33854701
Class 1 histone deacetylase IC50 = 2100.0 nM 5.68 Inhibition of class 1 HDAC in quiescent human primary T-cell model of VSV-G pseu... 33854701
Cytochrome P450 2C9 IC50 = 2500.0 nM 5.6 Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydro... 33854701
Class 1 histone deacetylase IC50 = 3200.0 nM 5.5 Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... 33854701

Literature References

PubMed DOI Target Context # Activities
33854701 10.1021/acsmedchemlett.1c00074 ADMET 7
33854701 10.1021/acsmedchemlett.1c00074 Class 1 histone deacetylase 4
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 3 3
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 1 1
33854701 10.1021/acsmedchemlett.1c00074 Histone deacetylase 2 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 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine