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Compound Detail

CHEMBL362652

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CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362652
Phase Preclinical
Structure Type MOL
InChI Key CGFRGBQJWVFTRF-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.71
ALogP
7
HBA
1
HBD
74.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N5O2
MW 409.53
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 6.85
IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 Ki 6.85 6.3833 141.0 3
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.7 6.7 200.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 Ki 6.57 6.57 270.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 6.36 6.36 436.0 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D Ki = 141.0 nM 6.85 Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D5 (PDE4D... 15715490
3',5'-cyclic-AMP phosphodiesterase 4D Ki = 172.0 nM 6.76 Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D3 (PDE4D... 15715490
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 200.0 nM 6.7 Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubate... -
3',5'-cyclic-AMP phosphodiesterase 4B Ki = 270.0 nM 6.57 Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4B... 15715490
Phosphodiesterase 4 Ki = 436.0 nM 6.36 Inhibition of [3H]cAMP binding to human lung Phosphodiesterase 4 15715490
3',5'-cyclic-AMP phosphodiesterase 4D Ki = 2890.0 nM 5.54 Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4DE (PDE4D... 15715490
3',5'-cyclic-AMP phosphodiesterase 4A Ki = 3900.0 nM 5.41 Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4A... 15715490

Literature References

PubMed DOI Target Context # Activities
15715490 10.1021/jm030603w 3',5'-cyclic-AMP phosphodiesterase 4D 3
15715490 10.1021/jm030603w Phosphodiesterase 4 1
15715490 10.1021/jm030603w 3',5'-cyclic-AMP phosphodiesterase 4A 1
15715490 10.1021/jm030603w 3',5'-cyclic-AMP phosphodiesterase 4B 1
15715490 10.1021/jm030603w cGMP-specific 3',5'-cyclic phosphodiesterase 1
15715490 10.1021/jm030603w Phosphodiesterase 3 1

Data from ChEMBL 36 via Core Engine