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Compound Detail

CHEMBL4074698

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O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074698
Phase Preclinical
Structure Type MOL
InChI Key ZICRFBBNRRXUCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.47
ALogP
8
HBA
4
HBD
134.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N7O3
MW 465.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.6 nM 8.59 Inhibition of HDAC1 (unknown origin) 29518312

Literature References

PubMed DOI Target Context # Activities
29518312 10.1021/acs.jmedchem.8b00209 Histone deacetylase 1 2
29518312 10.1021/acs.jmedchem.8b00209 CDK4/Cyclin D3 1

Data from ChEMBL 36 via Core Engine