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Compound Detail

CHEMBL85181

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N/C(S)=N/N=C/c1cc(CN2CCOCC2)c(N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85181
Phase Preclinical
Structure Type MOL
InChI Key YJSBDJWAONKLBM-OMCISZLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
0.07
ALogP
6
HBA
3
HBD
102.1
PSA (Ų)
0.32
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 C12H18N6OS
MW 294.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribonucleoside-diphosphate reductase subunit M2
CHEMBL1954
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribonucleoside-diphosphate reductase subunit M2 IC50 = 11000.0 nM 4.96 Inhibitory activity against CDP reductase. 8691457

Literature References

PubMed DOI Target Context # Activities
8691457 10.1021/jm9600454 Mus musculus 4
8691457 10.1021/jm9600454 Ribonucleoside-diphosphate reductase subunit M2 1
8691457 10.1021/jm9600454 L1210 1

Data from ChEMBL 36 via Core Engine