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Compound Detail

CHEMBL348374

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CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@H]1C=C[C@@H](n2cc(F)c(N)nc2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348374
Phase Preclinical
Structure Type MOL
InChI Key URXWYRCBQOJMTA-HIFRSBDPSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
2.14
ALogP
13
HBA
1
HBD
149.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23FN3O8PS2
MW 511.49
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.31

Activity Summary

EC50 1 meas. best 8.7
IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 EC50 8.7 8.7 2.0 1
CCRF-CEM
CHEMBL382
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 EC50 = 2.0 nM 8.7 Tested for effective concentration against HBV treated with drug every 3 days fo... 9871628
CCRF-CEM IC50 = 52000.0 nM 4.28 Tested for cytotoxicity in human T-cell lymphoblastic leukemia cell line (CEM) 9871628

Literature References

PubMed DOI Target Context # Activities
9871628 10.1016/s0960-894x(97)10178-0 HepG2 5
9871628 10.1016/s0960-894x(97)10178-0 CCRF-CEM 1
9871628 10.1016/s0960-894x(97)10178-0 Colon 26 1
9871628 10.1016/s0960-894x(97)10178-0 B16 1
9871628 10.1016/s0960-894x(97)10178-0 M109 1

Data from ChEMBL 36 via Core Engine