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Compound Detail

CHEMBL4878875

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O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COC4CCC4)C3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878875
Phase Preclinical
Structure Type MOL
InChI Key KMNWWCLNNWZFIT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.00
ALogP
7
HBA
1
HBD
70.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33F2N5O2S
MW 505.64
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 IC50 10.07 10.07 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor IC50 = 0.085 nM 10.07 Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexp... 34531943

Literature References

PubMed DOI Target Context # Activities
34531943 10.1021/acsmedchemlett.1c00423 Alpha-2C adrenergic receptor 1

Data from ChEMBL 36 via Core Engine