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Compound Detail

CHEMBL2172372

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COc1cccc(-c2nc([C@H]3CC[C@H](C(=O)O)CC3)cc3cccnc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172372
Phase Preclinical
Structure Type MOL
InChI Key LGRMMJXKINGJFV-SHTZXODSSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.66
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O3
MW 362.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 7.19 7.19 64.0 2
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.82 6.82 151.0 1
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.81 6.81 156.0 1
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 6.62 6.62 242.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 64.0 nM 7.19 Inhibition of human PDE4D-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... 22889281
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 64.0 nM 7.19 Inhibition of human PDE4D 26288344
Phosphodiesterase 4 IC50 = 151.0 nM 6.82 Inhibition of PDE4 in human PBMC assessed as inhibition of LPS-induced TNFalpha ... 22889281
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 156.0 nM 6.81 Inhibition of human PDE4B-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... 22889281
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 242.0 nM 6.62 Inhibition of human PDE4A-mediated [3H]CAMP hydrolysis after 30 to 60 mins by sc... 22889281

Literature References

PubMed DOI Target Context # Activities
26288344 10.1021/acs.jmedchem.5b00902 No relevant target 2
22889281 10.1021/jm300459a ADMET 1
22889281 10.1021/jm300459a No relevant target 1
22889281 10.1021/jm300459a Phosphodiesterase 4 1
22889281 10.1021/jm300459a 3',5'-cyclic-AMP phosphodiesterase 4D 1
22889281 10.1021/jm300459a 3',5'-cyclic-AMP phosphodiesterase 4B 1
22889281 10.1021/jm300459a 3',5'-cyclic-AMP phosphodiesterase 4A 1
26288344 10.1021/acs.jmedchem.5b00902 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine