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Compound Detail

CHEMBL4795185

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Cc1c(Cc2ccc(Br)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795185
Phase Preclinical
Structure Type MOL
InChI Key ZKTJWSMHTVBAOW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

529.4
MW (Da)
3.39
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.43
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 C26H29BrN2O5
MW 529.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.05 5.985 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 900.0 nM 6.05 Inhibition of envelope glycoprotein in HIV pseudotyped Zaire Ebolavirus infected... 32707357
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in ... 32707357

Literature References

PubMed DOI Target Context # Activities
32707357 10.1016/j.ejmech.2020.112595 Unchecked 4
32707357 10.1016/j.ejmech.2020.112595 A549 1

Data from ChEMBL 36 via Core Engine