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Compound Detail

CHEMBL4225815

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CN(Cc1ccc(OCCCNC(=N)N)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2s1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225815
Phase Preclinical
Structure Type MOL
InChI Key RMEWIFUJLWCROS-UHFFFAOYSA-N
Parent Compound CHEMBL4301947
Active Moiety CHEMBL4301947
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.85
ALogP
7
HBA
3
HBD
120.3
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F3N6O4S
MW 600.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.54

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
29622412 10.1016/j.bmc.2018.03.031 Voltage-dependent N-type calcium channel subunit alpha-1B 1
29622412 10.1016/j.bmc.2018.03.031 Voltage-dependent T-type calcium channel subunit alpha-1H 1

Data from ChEMBL 36 via Core Engine