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Compound Detail

CHEMBL3764366

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764366
Phase Preclinical
Structure Type MOL
InChI Key IVKPOWOYIHXNNT-VQTJNVASSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.55
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O2
MW 352.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Class 1 phosphodiesterase PDEB1
CHEMBL2010636
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Class 1 phosphodiesterase PDEB1 IC50 = 3981.07 nM 5.4 Inhibition of recombinant Trypanosoma brucei PDEB1 using [3H]-cAMP as substrate ... 26935942

Literature References

PubMed DOI Target Context # Activities
26935942 10.1016/j.bmc.2016.02.032 Class 1 phosphodiesterase PDEB1 1

Data from ChEMBL 36 via Core Engine