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Compound Detail

CHEMBL1780096

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CC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1780096
Phase Preclinical
Structure Type MOL
InChI Key DWHZRFMVWCPXSM-UNMCSNQZSA-N

Known Names

PF-0443417000
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
1
Known Names

Molecular Properties

432.6
MW (Da)
4.52
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O2
MW 432.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B
CHEMBL4408
 IC50 9.02 9.02 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 304.0 mL.min-1.g-1 Homo sapiens
T1/2 0.05 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B IC50 = 0.955 nM 9.02 Inhibition of PDE8B 21459572

Literature References

PubMed DOI Target Context # Activities
21459572 10.1016/j.bmcl.2011.03.022 Liver microsomes 2
21459572 10.1016/j.bmcl.2011.03.022 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B 1

Data from ChEMBL 36 via Core Engine