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Compound Detail

CHEMBL606941

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Cc1cn([C@H]2C=C[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606941
Phase Preclinical
Structure Type MOL
InChI Key QPYQVQQWMIJOQF-VDDIYKPWSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
-0.05
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2O3
MW 234.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.00

Activity Summary

EC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 7.22 7.22 60.0 1
CCRF-CEM
CHEMBL382
 EC50 6.02 5.93 960.0 2
MT2
CHEMBL614184
 EC50 5.21 5.21 6100.0 1
MT4
CHEMBL388
 EC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 60.0 nM 7.22 Effective concentration required to inhibit P24 antigen production in PHA-PBM ce... 12852759
CCRF-CEM EC50 = 960.0 nM 6.02 Effective concentration required to protect Human T-Lymphocyte (CEM) cells again... 12852759
CCRF-CEM EC50 = 1450.0 nM 5.84 Effective concentration required to protect Human T-Lymphocyte (CEM) cells again... 12852759
MT2 EC50 = 6100.0 nM 5.21 Effective concentration required to protect MT-2 cells against cytopathogenicity... 12852759
MT4 EC50 = 6900.0 nM 5.16 Effective concentration required to protect MT-4 cells against cytopathogenicity... 12852759

Literature References

PubMed DOI Target Context # Activities
12852759 10.1021/jm030116g CCRF-CEM 4
21658957 10.1016/j.bmc.2011.05.026 Unchecked 2
12852759 10.1021/jm030116g MT4 1
12852759 10.1021/jm030116g MT2 1
12852759 10.1021/jm030116g ADMET 1
21658957 10.1016/j.bmc.2011.05.026 Coxsackievirus B1 1
21658957 10.1016/j.bmc.2011.05.026 Human immunodeficiency virus 2 1
21658957 10.1016/j.bmc.2011.05.026 Human immunodeficiency virus 1 1
21658957 10.1016/j.bmc.2011.05.026 MT4 1
21658957 10.1016/j.bmc.2011.05.026 Coxsackievirus B3 1
21658957 10.1016/j.bmc.2011.05.026 Poliovirus 3 1

Data from ChEMBL 36 via Core Engine