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Compound Detail

CHEMBL183465

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CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183465
Phase Preclinical
Structure Type MOL
InChI Key UNFGOVWIPVJXET-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.0
MW (Da)
4.69
ALogP
3
HBA
2
HBD
64.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN4O2
MW 452.99
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 8.0 8.0 10.0 1
Phosphodiesterase 7
CHEMBL2111411
 IC50 7.85 7.85 14.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.77 5.77 1700.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.77 5.77 1700.0 1
Phosphodiesterase 1
CHEMBL2095150
 IC50 5.15 5.15 7010.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 4.53 4.53 29300.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.53 4.53 29300.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 27.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 10.0 nM 8.0 In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infe... 15324876
Phosphodiesterase 7 IC50 = 14.0 nM 7.85 Inhibition of recombinant PDE7 (unknown origin) expressed in Escherichia coli BL... 36796299
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 1700.0 nM 5.77 In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infe... 15324876
Phosphodiesterase 4 IC50 = 1700.0 nM 5.77 Inhibition of human recombinant PDE4 36796299
Phosphodiesterase 1 IC50 = 7010.0 nM 5.15 In vitro inhibition of human Phosphodiesterase 1 partially purified from THP-1 c... 15324876
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 29300.0 nM 4.53 In vitro inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infe... 15324876
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 29300.0 nM 4.53 Inhibition of human Phosphodiesterase 5 15324876

Literature References

PubMed DOI Target Context # Activities
36796299 10.1016/j.ejmech.2023.115194 ADMET 2
15324876 10.1016/j.bmcl.2004.07.011 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
15324876 10.1016/j.bmcl.2004.07.011 Phosphodiesterase 1 1
15324876 10.1016/j.bmcl.2004.07.011 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
15324876 10.1016/j.bmcl.2004.07.011 3',5'-cyclic-AMP phosphodiesterase 4D 1
15324876 10.1016/j.bmcl.2004.07.011 cGMP-specific 3',5'-cyclic phosphodiesterase 1
36796299 10.1016/j.ejmech.2023.115194 Phosphodiesterase 7 1
36796299 10.1016/j.ejmech.2023.115194 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine