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Compound Detail

CHEMBL5595696

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C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)CCCN1CCOCC1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595696
Phase Preclinical
Structure Type MOL
InChI Key GWWMFSJFXIBVSM-QKPAOTATSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.71
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H31NO3
MW 309.45
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 4.68 4.68 21000.0 1
Marburgvirus
CHEMBL4296577
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 21000.0 nM 4.68 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 39000.0 nM 4.41 Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... 38889610

Literature References

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

Data from ChEMBL 36 via Core Engine