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Compound Detail

CHEMBL486795

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

Basic Information

ChEMBL ID CHEMBL486795
Phase Preclinical
Structure Type MOL
InChI Key LHYHMMRYTDARSZ-BYNSBNAKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

222.4
MW (Da)
3.78
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H26O
MW 222.37
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 3.14

Activity Summary

EC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV
CHEMBL4303836
 EC50 5.35 5.35 4440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV EC50 = 4440.0 nM 5.35 Antiviral activity against SARS coronavirus in Vero E6 cells assessed as inhibit... 17663539

Literature References

PubMed DOI Target Context # Activities
17663539 10.1021/jm070295s SARS-CoV 5
17663539 10.1021/jm070295s Vero 1
17663539 10.1021/jm070295s Unchecked 1
9014350 10.1021/np960513c Artemia salina 1
9014350 10.1021/np960513c A549 1
9014350 10.1021/np960513c MCF7 1
9014350 10.1021/np960513c HT-29 1
9014350 10.1021/np960513c Aedes aegypti 1
14510596 10.1021/np030207g Quinone oxidoreductase 1
14510596 10.1021/np030207g ADMET 1
14510596 10.1021/np030207g Unchecked 1
28947153 10.1016/j.bmcl.2017.09.034 PANC-1 1
28947153 10.1016/j.bmcl.2017.09.034 MIA PaCa-2 1
28947153 10.1016/j.bmcl.2017.09.034 CAPAN-1 1
28947153 10.1016/j.bmcl.2017.09.034 PSN1 1
28947153 10.1016/j.bmcl.2017.09.034 Unchecked 1

Data from ChEMBL 36 via Core Engine