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Compound Detail

CHEMBL5562344

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CCOc1cc([C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562344
Phase Preclinical
Structure Type MOL
InChI Key NWARZTAQZRDFKR-PGRDOPGGSA-N
2
Targets
2
Activities
2
Assay Types
14
PK Parameters
17
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.63
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O6
MW 402.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.13

Activity Summary

EC50 1 meas. best 6.72
IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 EC50 6.72 6.72 190.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 429.84 ng.hr.mL-1 Rattus norvegicus
AUC 436.77 ng.hr.mL-1 Rattus norvegicus
AUC 373.7 ng.hr.mL-1 Rattus norvegicus
AUC 381.15 ng.hr.mL-1 Rattus norvegicus
CL 193.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 1.347 ug.mL-1 Rattus norvegicus
Cmax 0.7183 ug.mL-1 Rattus norvegicus
F 43.47 % Rattus norvegicus
MRT 0.19 hr Rattus norvegicus
MRT 0.49 hr Rattus norvegicus
T1/2 0.18 hr Rattus norvegicus
T1/2 0.34 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 0.25 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 = 170.0 nM 6.77 Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in E... 38489246
Unchecked EC50 = 190.0 nM 6.72 Inhibition of LPS-induced TNF-alpha production in human PBMC cells pretreated fo... 38489246

Literature References

PubMed DOI Target Context # Activities
38489246 10.1021/acs.jmedchem.3c02424 ADMET 19
38489246 10.1021/acs.jmedchem.3c02424 Unchecked 12
38489246 10.1021/acs.jmedchem.3c02424 Mus musculus 8
38489246 10.1021/acs.jmedchem.3c02424 3',5'-cyclic-AMP phosphodiesterase 4D 3
38489246 10.1021/acs.jmedchem.3c02424 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
38489246 10.1021/acs.jmedchem.3c02424 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
38489246 10.1021/acs.jmedchem.3c02424 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
38489246 10.1021/acs.jmedchem.3c02424 cGMP-specific 3',5'-cyclic phosphodiesterase 1
38489246 10.1021/acs.jmedchem.3c02424 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
38489246 10.1021/acs.jmedchem.3c02424 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
38489246 10.1021/acs.jmedchem.3c02424 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
38489246 10.1021/acs.jmedchem.3c02424 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
38489246 10.1021/acs.jmedchem.3c02424 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
38489246 10.1021/acs.jmedchem.3c02424 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
38489246 10.1021/acs.jmedchem.3c02424 3',5'-cyclic-AMP phosphodiesterase 4A 1
38489246 10.1021/acs.jmedchem.3c02424 3',5'-cyclic-AMP phosphodiesterase 4B 1
38489246 10.1021/acs.jmedchem.3c02424 No relevant target 1

Data from ChEMBL 36 via Core Engine