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Compound Detail

CHEMBL5590446

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CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)CCCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590446
Phase Preclinical
Structure Type MOL
InChI Key DGQVWCKBMRUAMQ-VDZJLULYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.5
MW (Da)
4.01
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33NO2
MW 307.48
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.79

Activity Summary

IC50 5 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 5.72 5.4567 1900.0 3
Marburgvirus
CHEMBL4296577
 IC50 5.34 5.115 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 1900.0 nM 5.72 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Ebolavirus IC50 = 3200.0 nM 5.5 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 4600.0 nM 5.34 Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... 38889610
Ebolavirus IC50 = 7100.0 nM 5.15 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 13000.0 nM 4.89 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 ADMET 3
38889610 10.1016/j.ejmech.2024.116596 Marburgvirus 3
38889610 10.1016/j.ejmech.2024.116596 HEK-293T 1

Data from ChEMBL 36 via Core Engine