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Compound Detail

CHEMBL3908967

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CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccc(Br)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908967
Phase Preclinical
Structure Type MOL
InChI Key CEUNDWNTJHBJOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
5.50
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.74
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 C20H21BrN2O2
MW 401.30
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 7700.0 nM 5.11 Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluore... -

Data from ChEMBL 36 via Core Engine