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Compound Detail

CHEMBL2171660

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COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171660
Phase Preclinical
Structure Type MOL
InChI Key MDEBQDIFTFRECC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
5.31
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O3
MW 398.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Class 1 phosphodiesterase PDEB1
CHEMBL2010636
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Class 1 phosphodiesterase PDEB1 IC50 = 410.0 nM 6.39 Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect c... 22963052

Literature References

PubMed DOI Target Context # Activities
22963052 10.1021/jm301059b MRC5 1
22963052 10.1021/jm301059b Trypanosoma brucei brucei 1
22963052 10.1021/jm301059b Class 1 phosphodiesterase PDEB1 1

Data from ChEMBL 36 via Core Engine