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Compound Detail

CHEMBL3921118

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

Basic Information

ChEMBL ID CHEMBL3921118
Phase Preclinical
Structure Type MOL
InChI Key XYSLSXGNOVODGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
4.43
ALogP
4
HBA
1
HBD
70.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21FN2O3S
MW 376.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3300.0 nM 5.48 Fluorescence Polarization Assay: PDE activity was measured using the IMAP fluore... -

Data from ChEMBL 36 via Core Engine