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Compound Detail

CHEMBL4848137

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COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848137
Phase Preclinical
Structure Type MOL
InChI Key FTUNSSCAXJNFIZ-SFHVURJKSA-N
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
4.14
ALogP
3
HBA
1
HBD
54.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN2O3
MW 384.86
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

IC50 4 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.44 6.44 360.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6760.0 1
RAW264.7
CHEMBL612557
 IC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 0.75 % Rattus norvegicus
F 0.75 % 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 = 360.0 nM 6.44 Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escheric... 33218684
Phosphodiesterase 4 IC50 = 360.0 nM 6.44 Inhibition of PDE4 (unknown origin) by fluorescent based assay 38422702
Unchecked IC50 = 6760.0 nM 5.17 Anti-inflammatory activity against human PBMCs assessed as inhibition of LPS-ind... 33218684
RAW264.7 IC50 = 14500.0 nM 4.84 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS... 33218684

Literature References

PubMed DOI Target Context # Activities
33218684 10.1016/j.ejmech.2020.113004 Unchecked 10
33218684 10.1016/j.ejmech.2020.113004 ADMET 7
33218684 10.1016/j.ejmech.2020.113004 Mus musculus 4
33218684 10.1016/j.ejmech.2020.113004 RAW264.7 2
38422702 10.1016/j.ejmech.2024.116269 RAW264.7 1
33218684 10.1016/j.ejmech.2020.113004 3',5'-cyclic-AMP phosphodiesterase 4D 1
38422702 10.1016/j.ejmech.2024.116269 ADMET 1
38422702 10.1016/j.ejmech.2024.116269 Phosphodiesterase 4 1
33218684 10.1016/j.ejmech.2020.113004 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
33218684 10.1016/j.ejmech.2020.113004 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
33218684 10.1016/j.ejmech.2020.113004 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
33218684 10.1016/j.ejmech.2020.113004 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
33218684 10.1016/j.ejmech.2020.113004 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
33218684 10.1016/j.ejmech.2020.113004 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
33218684 10.1016/j.ejmech.2020.113004 cGMP-specific 3',5'-cyclic phosphodiesterase 1
33218684 10.1016/j.ejmech.2020.113004 3',5'-cyclic-AMP phosphodiesterase 4A 1
33218684 10.1016/j.ejmech.2020.113004 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
33218684 10.1016/j.ejmech.2020.113004 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
33218684 10.1016/j.ejmech.2020.113004 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1

Data from ChEMBL 36 via Core Engine