Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4591047

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4591047
Phase Preclinical
Structure Type MOL
InChI Key LROKOVKTZKIJLR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
3.02
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

IC50 2 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.09 7.09 81.0 1
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
CHEMBL3535
 IC50 4.49 4.49 32300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 646.0 ng.hr.mL-1 Mus musculus
Cmax 1379.22 nM Mus musculus
T1/2 1.4 hr Mus musculus
Tmax 0.53 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 81.0 nM 7.09 Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate meas... 30554955
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A IC50 = 32300.0 nM 4.49 Inhibition of PDE9 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate meas... 30554955

Literature References

PubMed DOI Target Context # Activities
30554955 10.1016/j.bmcl.2018.12.018 ADMET 6
30554955 10.1016/j.bmcl.2018.12.018 Unchecked 5
30554955 10.1016/j.bmcl.2018.12.018 Mus musculus 1
30554955 10.1016/j.bmcl.2018.12.018 HT-22 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 2 and 5 (PDE2 and PDE5) 1
30554955 10.1016/j.bmcl.2018.12.018 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
30554955 10.1016/j.bmcl.2018.12.018 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
30554955 10.1016/j.bmcl.2018.12.018 cGMP-specific 3',5'-cyclic phosphodiesterase 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 4 1
30554955 10.1016/j.bmcl.2018.12.018 Phosphodiesterase 1 1
30554955 10.1016/j.bmcl.2018.12.018 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine