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Compound Detail

CHEMBL18314

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Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18314
Phase Preclinical
Structure Type MOL
InChI Key JTEGQNOMFQHVDC-RQJHMYQMSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
-0.59
ALogP
7
HBA
2
HBD
90.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H11N3O3S
MW 229.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.46

Activity Summary

EC50 14 meas. best 6.7
IC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.0 6.455 100.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 5.5982 200.0 11
Hepatitis B virus
CHEMBL613497
 EC50 6.21 6.175 610.0 2
Hepatitis B virus
CHEMBL613497
 IC50 5.68 5.535 2090.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 100.0 nM 7.0 Antiviral activity against HIV-1 LAV infected in human CEM cells 37393791
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV-1 LAV 34213340
Hepatitis B virus EC50 = 610.0 nM 6.21 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... 29459146
Hepatitis B virus EC50 = 731.0 nM 6.14 Antiviral activity against Hepatitis B virus in human HepAD38 cells assessed as ... -
Human immunodeficiency virus 1 EC50 = 1152.0 nM 5.94 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 IC50 = 1220.0 nM 5.91 Antiviral activity against HIV-1 RF 34213340
Hepatitis B virus IC50 = 2090.0 nM 5.68 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... -
Human immunodeficiency virus 1 EC50 = 2200.0 nM 5.66 Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as redu... 27112451
Human immunodeficiency virus 1 EC50 = 2172.0 nM 5.66 Antiviral activity against HIV1 harboring RT F227L/V106A mutant infected in huma... 34090079
Human immunodeficiency virus 1 EC50 = 2530.0 nM 5.6 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 26994843
Human immunodeficiency virus 1 EC50 = 2792.0 nM 5.55 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus 1 EC50 = 3400.0 nM 5.47 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Hepatitis B virus IC50 = 4100.0 nM 5.39 Antiviral activity against Hepatitis B virus infected in human HepG2.215 cells a... 29627260
Human immunodeficiency virus 1 EC50 = 4565.0 nM 5.34 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 5060.0 nM 5.3 Antiviral activity against HIV1 harboring RT RES056 mutant infected in human MT4... 34090079
Human immunodeficiency virus 1 EC50 = 5234.0 nM 5.28 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 8266.0 nM 5.08 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 2 EC50 = 9900.0 nM 5.0 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as cell... 26994843

Literature References

PubMed DOI Target Context # Activities
34090079 10.1016/j.bmc.2021.116239 Human immunodeficiency virus 1 8
29627260 10.1016/j.bmcl.2018.03.076 Hepatitis B virus 4
30108700 10.1039/C6MD00344C Hepatitis B virus 4
29627260 10.1016/j.bmcl.2018.03.076 Unchecked 3
26994843 10.1016/j.ejmech.2016.02.068 Unchecked 2
34213340 10.1021/acs.jmedchem.1c00790 Human immunodeficiency virus 1 2
- 10.1039/C5MD00181A Hepatitis B virus 2
27112451 10.1016/j.bmc.2016.04.010 Human immunodeficiency virus type 1 reverse transcriptase 1
29459146 10.1016/j.bmc.2018.02.003 Hepatitis B virus 1
37393791 10.1016/j.ejmech.2023.115586 CCRF-CEM 1
- 10.1039/C6MD00008H Unchecked 1
- 10.1039/C6MD00008H Hepatitis B virus 1
- 10.1039/C6MD00008H ADMET 1
27112451 10.1016/j.bmc.2016.04.010 Unchecked 1
27112451 10.1016/j.bmc.2016.04.010 MT4 1
27112451 10.1016/j.bmc.2016.04.010 Human immunodeficiency virus 1 1
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 1 1
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 2 1
26994843 10.1016/j.ejmech.2016.02.068 MT4 1
- 10.1039/C5MD00181A Unchecked 1

Data from ChEMBL 36 via Core Engine