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Compound Detail

CHEMBL4111052

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Cn1ccc([C@H]2C[C@@H]2COc2cc(Br)c(=O)n(C)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4111052
Phase Preclinical
Structure Type MOL
InChI Key OMQZSMZKTPAVRC-BDAKNGLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

339.2
MW (Da)
1.46
ALogP
6
HBA
0
HBD
61.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15BrN4O2
MW 339.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

Ki 1 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
CHEMBL4409
 Ki 10.89 10.89 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Ki = 0.013 nM 10.89 Fluorescence Polarization Assay: The fluorescence polarization assay for cyclic ... -

Data from ChEMBL 36 via Core Engine