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Compound Detail

CHEMBL5591747

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

Basic Information

ChEMBL ID CHEMBL5591747
Phase Preclinical
Structure Type MOL
InChI Key NUMKCFVODGNSTL-XKGZKEIXSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
3.16
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H36N2O2
MW 336.52
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.55

Activity Summary

IC50 5 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 6.05 5.65 900.0 3
Marburgvirus
CHEMBL4296577
 IC50 5.38 5.165 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 900.0 nM 6.05 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Ebolavirus IC50 = 2400.0 nM 5.62 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 4200.0 nM 5.38 Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... 38889610
Ebolavirus IC50 = 5300.0 nM 5.28 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 11300.0 nM 4.95 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