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Compound Detail

CHEMBL106121

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CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccnc(O)c2)[C@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106121
Phase Preclinical
Structure Type MOL
InChI Key WRBLMEJPDJIVBK-AEFFLSMTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.70
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O4
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.18

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sus scrofa
CHEMBL613488
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sus scrofa IC50 = 4.0 nM 8.4 Relaxing effect determined by measuring inhibition of acetylcholine-induced cont... 1920358

Literature References

PubMed DOI Target Context # Activities
1920358 10.1021/jm00114a017 Sus scrofa 1
1920358 10.1021/jm00114a017 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine