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Compound Detail

CHEMBL5592994

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CCN1CCN(CC(=O)O[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592994
Phase Preclinical
Structure Type MOL
InChI Key LWHIZQBSKLSFFG-QILLFSRXSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.5
MW (Da)
2.38
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H32N2O2
MW 308.47
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.40

Activity Summary

IC50 5 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 5.8 5.36 1600.0 3
Marburgvirus
CHEMBL4296577
 IC50 4.52 4.52 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 1600.0 nM 5.8 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Ebolavirus IC50 = 5800.0 nM 5.24 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Ebolavirus IC50 = 9100.0 nM 5.04 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 30100.0 nM 4.52 Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... 38889610
Marburgvirus IC50 = 30000.0 nM 4.52 Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... 38889610

Literature References

PubMed DOI Target Context # Activities
38889610 10.1016/j.ejmech.2024.116596 Ebolavirus 7
38889610 10.1016/j.ejmech.2024.116596 Marburgvirus 3
38889610 10.1016/j.ejmech.2024.116596 ADMET 2
38889610 10.1016/j.ejmech.2024.116596 HEK-293T 1

Data from ChEMBL 36 via Core Engine