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Compound Detail

CHEMBL3605510

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N#Cc1cccc(-c2nc(N3CCC(C(N)=O)CC3)cc3cccnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605510
Phase Preclinical
Structure Type MOL
InChI Key BTIQMRMFSUEDOT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.87
ALogP
5
HBA
1
HBD
95.9
PSA (Ų)
0.78
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 C21H19N5O
MW 357.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.1 8.1 8.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 72.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.1333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 8.0 nM 8.1 Inhibition of human PDE4D 26288344

Literature References

PubMed DOI Target Context # Activities
26288344 10.1021/acs.jmedchem.5b00902 Rattus norvegicus 3
26288344 10.1021/acs.jmedchem.5b00902 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine