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Compound Detail

CHEMBL4571708

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COc1ccc(Oc2ccc(C(C(C)C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571708
Phase Preclinical
Structure Type MOL
InChI Key HSNIKRVHDBOQQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.22
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O2
MW 445.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase
CHEMBL4523517
 IC50 4.56 4.56 27700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase IC50 = 27700.0 nM 4.56 Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) exp... 31496251

Literature References

PubMed DOI Target Context # Activities
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase 1
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine