Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1631219

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631219
Phase Preclinical
Structure Type MOL
InChI Key LILXFAKUXPTIFM-RRKCRQDMSA-N
7
Targets
29
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
-0.50
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11IN2O4S
MW 370.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.18

Activity Summary

EC50 25 meas. best 7.4
IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 7.7 7.55 20.0 2
Vaccinia virus
CHEMBL613493
 EC50 7.4 6.7771 40.0 7
Cowpox virus
CHEMBL612672
 EC50 7.2 6.805 63.0 4
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.35 4.9 450.0 3
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.92 5.235 1200.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.7 5.7 2000.0 1
HFF
CHEMBL614071
 IC50 5.52 5.52 3000.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 5.36 4.9571 4400.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 20.0 nM 7.7 Antiviral activity against tecovirimat-resistant Vaccinia virus infected in Afri... 36961984
Vaccinia virus EC50 = 40.0 nM 7.4 Antiviral activity against cidofovir-resistant Vaccinia virus 15A harboring DNA ... 19029322
Vaccinia virus IC50 = 40.0 nM 7.4 Antiviral activity against cidofovir-resistant Vaccinia virus infected in Africa... 36961984
Vaccinia virus EC50 = 40.0 nM 7.4 Antiviral activity against Vaccinia virus WR infected in HFF assessed as reducti... 19029322
Vaccinia virus EC50 = 50.0 nM 7.3 Antiviral activity against wild type Vaccinia virus infected in African monkey V... 36961984
Cowpox virus EC50 = 63.0 nM 7.2 Antiviral activity against thymidine kinase positive Cowpox virus harboring delt... 19029322
Cowpox virus EC50 = 100.0 nM 7.0 Antiviral activity against Cowpox virus Brighton infected in HFF assessed as red... 19029322
Cowpox virus EC50 = 100.0 nM 7.0 Antiviral activity against Cowpox virus Brighton infected in Vero cells measured... 36961984
Vaccinia virus EC50 = 300.0 nM 6.52 Antiviral activity against J2R gene deficient Vaccinia virus harboring VVTK::luc... 19029322
Human alphaherpesvirus 2 EC50 = 450.0 nM 6.35 Antiviral activity against HSV2 MS infected in HFF after 3 days by plaque reduct... 19770274
Vaccinia virus EC50 = 500.0 nM 6.3 Antiviral activity against Vaccinia virus Copenhagen infected in HFF assessed as... 19029322
Vaccinia virus EC50 = 500.0 nM 6.3 Antiviral activity against Vaccinia virus Copenhagen infected in HFF cells measu... 36961984
Vaccinia virus EC50 = 600.0 nM 6.22 Antiviral activity against Vaccinia virus WR infected in HFF assessed as inhibit... 19029322
Cowpox virus EC50 = 950.0 nM 6.02 Antiviral activity against thymidine kinase deficient Cowpox virus harboring TK:... 19029322
Human alphaherpesvirus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against HSV1 E377 infected in HFF after 3 days by plaque redu... 19770274
Human alphaherpesvirus 3 EC50 = 2000.0 nM 5.7 Antiviral activity against VZV Ellan infected in HFF after 8 to 10 days by plaqu... 19770274
HFF IC50 = 3000.0 nM 5.52 Antiproliferative activity against HFF after 3 days by coulter counter assay 19029322
HFF IC50 = 3000.0 nM 5.52 Antiproliferative activity against HFF after 3 days by Coulter counting analysis 19770274
Human betaherpesvirus 5 EC50 = 4400.0 nM 5.36 Antiviral activity against human cytomegalovirus 1117 harboring UL54 K513N mutan... 19770274
Human betaherpesvirus 5 EC50 = 5850.0 nM 5.23 Antiviral activity against human cytomegalovirus AD169 infected in HFF after 8 t... 19770274

Literature References

PubMed DOI Target Context # Activities
19029322 10.1128/aac.01257-08 Cowpox virus 33
19770274 10.1128/aac.00417-09 Human alphaherpesvirus 2 28
19029322 10.1128/aac.01257-08 Vaccinia virus 20
19770274 10.1128/aac.00417-09 Unchecked 7
19770274 10.1128/aac.00417-09 Human betaherpesvirus 5 7
19770274 10.1128/aac.00417-09 Human alphaherpesvirus 1 5
36961984 10.1021/acs.jmedchem.3c00069 Vaccinia virus 4
19770274 10.1128/aac.00417-09 ADMET 3
19029322 10.1128/aac.01257-08 HFF 2
19770274 10.1128/aac.00417-09 HFF 2
19029322 10.1128/aac.01257-08 Unchecked 1
19770274 10.1128/aac.00417-09 Human alphaherpesvirus 3 1
19770274 10.1128/aac.00417-09 Human gammaherpesvirus 4 1
19770274 10.1128/aac.00417-09 NON-PROTEIN TARGET 1
19770274 10.1128/aac.00417-09 Human gammaherpesvirus 8 1
36961984 10.1021/acs.jmedchem.3c00069 Cowpox virus 1

Data from ChEMBL 36 via Core Engine