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Compound Detail

CHEMBL171699

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NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171699
Phase Preclinical
Structure Type MOL
InChI Key XZOKDXWQSCIKCM-JTFADIMSSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
-1.74
ALogP
9
HBA
5
HBD
152.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H15N5O4S
MW 325.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.68

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.52 7.52 30.0 1
KB
CHEMBL398
 IC50 7.52 7.52 30.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 6.7 6.55 200.0 2
HFF
CHEMBL614071
 IC50 6.7 6.6 200.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.38 6.38 420.0 1
Galanin receptor type 3
CHEMBL2731
 IC50 6.0 6.0 1010.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.71 5.71 1960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 30.0 nM 7.52 Cytotoxic activity tested against exponentially growing KB cells, determined by ... 8632411
KB IC50 = 30.0 nM 7.52 In vitro inhibition of KB cell proliferation. 7562947
L1210 IC50 = 30.0 nM 7.52 Inhibition of L1210 murine leukemic cells proliferation in vitro 7562947
Human betaherpesvirus 5 IC50 = 200.0 nM 6.7 Antiviral activity against Human Cytomegalovirus (HCMV) replication in a plaque ... 8632411
HFF IC50 = 200.0 nM 6.7 Cytotoxicity against HFF cells, estimated by visual scoring of cells not affecte... 8632411
HFF IC50 = 320.0 nM 6.5 Visual cytotoxicity scored on HFF cells at the time of HCMV plaque enumeration. 7562947
Human betaherpesvirus 5 IC50 = 400.0 nM 6.4 In vitro antiviral activity against human cytomegalovirus by plaque method. 7562947
Sphingosine 1-phosphate receptor 4 IC50 = 420.0 nM 6.38 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Galanin receptor type 3 IC50 = 1010.0 nM 6.0 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
Sphingosine 1-phosphate receptor 1 IC50 = 1960.0 nM 5.71 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Literature References

PubMed DOI Target Context # Activities
7562947 10.1021/jm00020a027 Human betaherpesvirus 5 2
8632411 10.1021/jm950444j Human betaherpesvirus 5 1
8632411 10.1021/jm950444j HFF 1
8632411 10.1021/jm950444j KB 1
7562947 10.1021/jm00020a027 HFF 1
7562947 10.1021/jm00020a027 KB 1
7562947 10.1021/jm00020a027 L1210 1
22014548 10.1016/j.bmcl.2011.09.094 dTDP-4-dehydrorhamnose reductase 1
37027002 10.1021/acs.jmedchem.3c00039 HAT1/Rbap46 1

Data from ChEMBL 36 via Core Engine