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Compound Detail

CHEMBL1780091

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Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NCc2cccc(N)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1780091
Phase Preclinical
Structure Type MOL
InChI Key YMGMULUQFCPQKZ-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.16
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O2
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.88

Activity Summary

IC50 1 meas. best 7.24

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 7.24 7.24 58.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 mL.min-1.g-1 Homo sapiens
T1/2 0.3417 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 = 58.0 nM 7.24 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