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Compound Detail

CHEMBL367142

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Cn1cncc1-c1ccc(N2Cc3c(nc4ccccc4c3O)C2c2ccc3c(c2)CCO3)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367142
Phase Preclinical
Structure Type MOL
InChI Key LZIMQRPTGQTCJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.78
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.42
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 C28H23N5O2
MW 461.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.50

Activity Summary

Ki 1 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 Ki 9.48 9.48 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 0.33 nM 9.48 Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells 15771456

Literature References

PubMed DOI Target Context # Activities
15771456 10.1021/jm0401098 Unchecked 6
15771456 10.1021/jm0401098 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine