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Compound Detail

CHEMBL3665537

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COc1cc2[nH]c(=O)c(-c3cccs3)c(-c3cccc(C#N)c3)c2cc1-c1ccccc1

Basic Information

ChEMBL ID CHEMBL3665537
Phase Preclinical
Structure Type MOL
InChI Key NGGUBKYYRWBEMW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
6.47
ALogP
4
HBA
1
HBD
65.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H18N2O2S
MW 434.52
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.88

Activity Summary

Ki 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
Ki 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine