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Compound Detail

CHEMBL187228

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COc1cc(C(=O)NCCN(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187228
Phase Preclinical
Structure Type MOL
InChI Key RYEXAANYBDUCSP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.98
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FN3O3
MW 409.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 Ki 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid Ki = 250.0 nM 6.6 Dissociation constant for binding to inactivated state of rat brain NaIIa (rNav1... 15293999

Literature References

PubMed DOI Target Context # Activities
15293999 10.1021/jm040048d Nucleic Acid 2
15293999 10.1021/jm040048d Rattus norvegicus 2
15293999 10.1021/jm040048d Unchecked 1

Data from ChEMBL 36 via Core Engine