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Compound Detail

CHEMBL4636671

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CC12CC3CC(C(=O)N[C@H]4CC[C@@H](N)CC4)(C1)CC(c1ccccc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636671
Phase Preclinical
Structure Type MOL
InChI Key TZNRCHUCVIMHIH-KWLORGTFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.6
MW (Da)
4.30
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O
MW 366.55
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

EC50 1 meas. best 6.96
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Antiviral activity against pseudotyped Ebola virus assessed as inhibition of vir... 35872393
Unchecked EC50 = 110.0 nM 6.96 Inhibition of glycoprotein in VSV pseudotyped Ebolavirus infected in African gre... 32550996

Literature References

PubMed DOI Target Context # Activities
32550996 10.1021/acsmedchemlett.0c00025 Unchecked 1
32550996 10.1021/acsmedchemlett.0c00025 ADMET 1
32550996 10.1021/acsmedchemlett.0c00025 No relevant target 1
35872393 10.1016/j.ejmech.2022.114608 Unchecked 1

Data from ChEMBL 36 via Core Engine