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Compound Detail

CHEMBL1830646

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CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830646
Phase Preclinical
Structure Type MOL
InChI Key ZZIYTDPDYPNEHS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.53
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.51
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 C25H34N6O2
MW 450.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 5 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 10.0 10.0 0.1 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 10.0 10.0 0.1 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 9.52 9.52 0.3 1
PBMC
CHEMBL613107
 IC50 9.3 9.3 0.5 1
Blood
CHEMBL613416
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13.9 ng.hr.mL-1 Mustela putorius furo
Cmax 159.79 nM Mustela putorius furo
T1/2 0.5 hr Mustela putorius furo
Tmax 0.4 hr Mustela putorius furo

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.1 nM 10.0 Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]... 21871695
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 0.1 nM 10.0 Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]... 21871695
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.3 nM 9.52 Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]... 21871695
PBMC IC50 = 0.5 nM 9.3 Inhibition of LPS-induced TNFalpha production in PBMC 21871695
Blood IC50 = 12.0 nM 7.92 Inhibition of LPS-induced TNFalpha production in human whole blood after 24 hrs ... 21871695

Literature References

PubMed DOI Target Context # Activities
21871695 10.1016/j.ejmech.2011.07.054 Mustela putorius furo 5
21871695 10.1016/j.ejmech.2011.07.054 Liver microsomes 2
21871695 10.1016/j.ejmech.2011.07.054 3',5'-cyclic-AMP phosphodiesterase 4B 1
21871695 10.1016/j.ejmech.2011.07.054 3',5'-cyclic-AMP phosphodiesterase 4A 1
21871695 10.1016/j.ejmech.2011.07.054 3',5'-cyclic-AMP phosphodiesterase 4D 1
21871695 10.1016/j.ejmech.2011.07.054 Blood 1
21871695 10.1016/j.ejmech.2011.07.054 PBMC 1
21871695 10.1016/j.ejmech.2011.07.054 Rattus norvegicus 1
21871695 10.1016/j.ejmech.2011.07.054 Caco-2 1

Data from ChEMBL 36 via Core Engine