Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4799878

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799878
Phase Preclinical
Structure Type MOL
InChI Key KBNWUWGHJNNFOJ-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

490.4
MW (Da)
4.86
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24BrN3O2
MW 490.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.85 6.85 140.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Homo sapiens
T1/2 6.0 hr Mus musculus
T1/2 0.035 hr Homo sapiens
T1/2 0.01167 hr Mus musculus
T1/2 2.183 hr Homo sapiens
T1/2 0.8667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against HIV1 NL4-3 infected in human TZM-GFP cells assessed a... 32438252

Literature References

PubMed DOI Target Context # Activities
32438252 10.1016/j.ejmech.2020.112427 ADMET 6
32438252 10.1016/j.ejmech.2020.112427 Human immunodeficiency virus 1 1
32438252 10.1016/j.ejmech.2020.112427 TZM 1
32438252 10.1016/j.ejmech.2020.112427 Unchecked 1

Data from ChEMBL 36 via Core Engine