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Compound Detail

CHEMBL469885

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Cc1cn([C@H]2C[C@H](SSC(Cl)(Cl)Cl)[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469885
Phase Preclinical
Structure Type MOL
InChI Key SRWGKIDJLZBHAN-GJMOJQLCSA-N
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

407.7
MW (Da)
2.20
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13Cl3N2O4S2
MW 407.73
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

EC50 3 meas. best 4.76
IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase, cytosolic
CHEMBL2883
 IC50 4.89 4.89 13000.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.76 4.705 17500.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.7 4.7 20000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.5 hr -
T1/2 0.08333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase, cytosolic IC50 = 13000.0 nM 4.89 Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine 18556209
Human immunodeficiency virus 2 EC50 = 17500.0 nM 4.76 Antiviral activity against HIV2 ROD in CEM/0 cells assessed as inhibition of vir... 18556209
Human immunodeficiency virus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru... 18556209
Human immunodeficiency virus 2 EC50 = 22500.0 nM 4.65 Antiviral activity against HIV2 ROD in TK1 deficient human CEM cells assessed as... 18556209
NON-PROTEIN TARGET IC50 = 55000.0 nM 4.26 Cytotoxicity against human Molt4/C8 18556209

Literature References

PubMed DOI Target Context # Activities
18556209 10.1016/j.bmc.2008.05.065 Human immunodeficiency virus 2 2
18556209 10.1016/j.bmc.2008.05.065 Thymidine kinase, cytosolic 2
18556209 10.1016/j.bmc.2008.05.065 No relevant target 2
18556209 10.1016/j.bmc.2008.05.065 Human immunodeficiency virus 1 1
18556209 10.1016/j.bmc.2008.05.065 ADMET 1
18556209 10.1016/j.bmc.2008.05.065 NON-PROTEIN TARGET 1
18556209 10.1016/j.bmc.2008.05.065 Moloney murine leukemia virus 1

Data from ChEMBL 36 via Core Engine