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Compound Detail

CHEMBL99434

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O=C1CCCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99434
Phase Preclinical
Structure Type MOL
InChI Key GKCPVCZDMDXQPD-CABCVRRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
3.83
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.74
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 C18H18F7NO3
MW 429.33
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.25

Activity Summary

EC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 3.89 nM 8.41 Negative logarithm of the molar concentration required to relax rat aorta precon... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80835-0 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine