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Compound Detail

CHEMBL4796303

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Cc1ccc2nc(NCC(O)COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796303
Phase Preclinical
Structure Type MOL
InChI Key JGEMUTDIYZJPFT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
5.46
ALogP
7
HBA
2
HBD
84.6
PSA (Ų)
0.28
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 C28H26N2O4S
MW 486.59
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.06 5.025 8800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8800.0 nM 5.06 Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in ... 32707357
Unchecked IC50 = 10200.0 nM 4.99 Inhibition of envelope glycoprotein in HIV pseudotyped Zaire Ebolavirus infected... 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