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Compound Detail

CHEMBL3763547

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763547
Phase Preclinical
Structure Type MOL
InChI Key IPBKYRYKTIGBGW-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.78
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O3
MW 384.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Class 1 phosphodiesterase PDEB1
CHEMBL2010636
 IC50 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Class 1 phosphodiesterase PDEB1 IC50 = 1584.89 nM 5.8 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