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Compound Detail

CHEMBL5594558

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CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)CN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594558
Phase Preclinical
Structure Type MOL
InChI Key CIXRTKICFCSKDP-RBDMOPTHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
3.57
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O2
MW 356.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 5.24 5.24 5800.0 1
Marburgvirus
CHEMBL4296577
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 5800.0 nM 5.24 Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... 38889610
Marburgvirus IC50 = 56000.0 nM 4.25 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