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Compound Detail

CHEMBL5395403

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O=C(CCNCCN1CCN(Cc2ccccc2)CC1)NN(Cc1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395403
Phase Preclinical
Structure Type MOL
InChI Key AHLFNENOEPWUPE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
3.52
ALogP
5
HBA
2
HBD
50.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N5O
MW 471.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.19

Activity Summary

EC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 EC50 5.44 5.44 3630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus EC50 = 3630.0 nM 5.44 Antiviral activity against pseudotyped Ebola virus infected in HeLa cells preinc... 37021830

Literature References

PubMed DOI Target Context # Activities
37021830 10.1021/acs.jmedchem.2c01785 Ebolavirus 1
37021830 10.1021/acs.jmedchem.2c01785 HeLa 1
37021830 10.1021/acs.jmedchem.2c01785 ADMET 1

Data from ChEMBL 36 via Core Engine