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Compound Detail

CHEMBL3931444

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CC(C)(C)C1=NN(c2cccc(C(=O)O)c2)C(c2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931444
Phase Preclinical
Structure Type MOL
InChI Key PGDFBIBSGWKCGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.9
MW (Da)
5.39
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.80
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O2
MW 356.85
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 9900.0 nM 5.0 Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluore... -

Data from ChEMBL 36 via Core Engine