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Compound Detail

CHEMBL3676246

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COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC(C)C)CC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3676246
Phase Preclinical
Structure Type MOL
InChI Key BSWGHDDDYLHRNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
3.42
ALogP
7
HBA
1
HBD
98.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl2N5O3
MW 462.34
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4A
CHEMBL254
 IC50 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4A IC50 = 0.2 nM 9.7 Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incu... -

Data from ChEMBL 36 via Core Engine