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Compound Detail

CHEMBL4562238

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COc1ccc(Nc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562238
Phase Preclinical
Structure Type MOL
InChI Key LEKLJFREMOEEJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.53
ALogP
9
HBA
3
HBD
128.1
PSA (Ų)
0.43
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 C22H24N8O
MW 416.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase
CHEMBL4523517
 IC50 4.19 4.19 65100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase IC50 = 65100.0 nM 4.19 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