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Compound Detail

CHEMBL121850

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CO[C@@H]1N(C2CC(F)C(CO)O2)C(=O)NC(=O)[C@@]1(C)I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121850
Phase Preclinical
Structure Type MOL
InChI Key ZTVDGQHBVYOWTI-SFUXRWESSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.2
MW (Da)
0.15
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16FIN2O5
MW 402.16
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.63

Activity Summary

EC50 1 meas. best 8.43
IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 8.43 8.43 3.8 1
CCRF-CEM
CHEMBL382
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 3.75 nM 8.43 Tested for in vitro drug concentration which produces 50% survival of HIV-1 infe... 7932583
CCRF-CEM IC50 = 12200.0 nM 4.91 Tested for in vitro drug concentration which results in 50% survival of uninfect... 7932583

Literature References

PubMed DOI Target Context # Activities
7932583 10.1021/jm00047a013 Unchecked 3
7932583 10.1021/jm00047a013 CCRF-CEM 2
7932583 10.1021/jm00047a013 No relevant target 1
7932583 10.1021/jm00047a013 ADMET 1

Data from ChEMBL 36 via Core Engine