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Compound Detail

CHEMBL242491

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CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242491
Phase Preclinical
Structure Type MOL
InChI Key UAZRHHCHUYOJQV-RBZFPXEDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.31
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.73
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 C20H26O3
MW 314.43
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.83

Activity Summary

EC50 1 meas. best 5.26
IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV
CHEMBL4303836
 EC50 5.26 5.26 5550.0 1
HeLa
CHEMBL399
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV EC50 = 5550.0 nM 5.26 Antiviral activity against SARS coronavirus in Vero E6 cells assessed as inhibit... 17663539
HeLa IC50 = 6560.0 nM 5.18 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 30684866

Literature References

PubMed DOI Target Context # Activities
17663539 10.1021/jm070295s SARS-CoV 5
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 2
24210499 10.1016/j.bmcl.2013.10.040 NON-PROTEIN TARGET 2
17663539 10.1021/jm070295s Vero 1
17663539 10.1021/jm070295s Unchecked 1
2778450 10.1021/np50063a016 KB 1
2778450 10.1021/np50063a016 P388 1
24210499 10.1016/j.bmcl.2013.10.040 MRC5 1
24210499 10.1016/j.bmcl.2013.10.040 HL-60 1
24210499 10.1016/j.bmcl.2013.10.040 PC-3 1
24210499 10.1016/j.bmcl.2013.10.040 A549 1
30684866 10.1016/j.ejmech.2019.01.028 HeLa 1

Data from ChEMBL 36 via Core Engine