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Compound Detail

CHEMBL4529336

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COc1cccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529336
Phase Preclinical
Structure Type MOL
InChI Key RKYZWWUPQLDYRL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.58
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase
CHEMBL4523517
 IC50 4.64 4.64 23100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase IC50 = 23100.0 nM 4.64 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