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Compound Detail

CHEMBL4533566

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COc1cc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533566
Phase Preclinical
Structure Type MOL
InChI Key VKAPFJKTGJAYFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
3.60
ALogP
11
HBA
2
HBD
143.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O4
MW 477.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase
CHEMBL4523517
 IC50 4.51 4.51 30800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase IC50 = 30800.0 nM 4.51 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