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Compound Detail

CHEMBL79744

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COc1cc2c(C)nnc(Cc3c(Cl)cncc3Cl)c2cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79744
Phase Preclinical
Structure Type MOL
InChI Key VNQSENKMPYKPJX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
5.56
ALogP
5
HBA
0
HBD
57.1
PSA (Ų)
0.54
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 C21H21Cl2N3O2
MW 418.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.84 6.84 144.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 146.0 nM 6.84 In vitro inhibitory concentration against phosphodiesterase 4. 12852946
Phosphodiesterase 4 IC50 = 144.54 nM 6.84 Inhibitory concentration against phosphodiesterase 4. 12852946

Literature References

PubMed DOI Target Context # Activities
12852946 10.1016/s0960-894x(03)00493-1 Phosphodiesterase 4 2

Data from ChEMBL 36 via Core Engine