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Compound Detail

CHEMBL450901

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CSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450901
Phase Preclinical
Structure Type MOL
InChI Key HNWDKYWRMBQFDI-HRDYMLBCSA-N
7
Targets
12
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
0.50
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.79
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 C11H16N2O4S2
MW 304.39
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.60

Activity Summary

IC50 7 meas. best 4.6
EC50 5 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Moloney murine leukemia virus
CHEMBL613500
 EC50 5.08 5.08 8300.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.0 4.96 10000.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.92 4.675 12000.0 2
MOLT-4
CHEMBL614177
 IC50 4.6 4.6 25000.0 1
L1210
CHEMBL386
 IC50 4.43 4.43 37000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.18 4.18 66000.0 1
Thymidine kinase, cytosolic
CHEMBL2883
 IC50 4.14 4.14 73000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.0 hr -
T1/2 0.08333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Moloney murine leukemia virus EC50 = 8300.0 nM 5.08 Inhibition of murine sarcoma virus-induced transformation of mouse embryo fibrob... 18556209
Human immunodeficiency virus 1 EC50 = 10000.0 nM 5.0 Effective concentration against cytopathicity of HIV-1 strain (HTLV IIIB) in CEM... 12801219
Human immunodeficiency virus 1 EC50 = 12000.0 nM 4.92 Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru... 18556209
Human immunodeficiency virus 2 EC50 = 12000.0 nM 4.92 Antiviral activity against HIV2 ROD in CEM/0 cells assessed as inhibition of vir... 18556209
MOLT-4 IC50 = 25000.0 nM 4.6 Antiproliferative activity was determined against human T-lymphocyte cells -Molt... 12801219
Human immunodeficiency virus 2 EC50 = 37000.0 nM 4.43 Effective concentration against cytopathicity of HIV-2 strain (ROD) in CEM cell ... 12801219
L1210 IC50 = 37000.0 nM 4.43 Antiproliferative activity was determined against murine leukemia cells (L1210) 12801219
NON-PROTEIN TARGET IC50 = 66000.0 nM 4.18 Cytotoxicity against human Molt4/C8 18556209
Thymidine kinase, cytosolic IC50 = 73000.0 nM 4.14 Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine 18556209

Literature References

PubMed DOI Target Context # Activities
12801219 10.1021/jm0256225 CCRF-CEM 2
18556209 10.1016/j.bmc.2008.05.065 Human immunodeficiency virus 2 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 2
18556209 10.1016/j.bmc.2008.05.065 Thymidine kinase, cytosolic 2
12801219 10.1021/jm0256225 Human immunodeficiency virus 1 1
12801219 10.1021/jm0256225 Human immunodeficiency virus 2 1
12801219 10.1021/jm0256225 MOLT-4 1
12801219 10.1021/jm0256225 L1210 1
12801219 10.1021/jm0256225 FM3A 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