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Compound Detail

CHEMBL1830702

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c1cnc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1

Basic Information

ChEMBL ID CHEMBL1830702
Phase Preclinical
Structure Type MOL
InChI Key DYTOOFWBTYQIBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
2.17
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.75
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 C12H10N6S
MW 270.32
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
EC50 7.19 7.19 65.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 ml/min Rattus norvegicus
CL 4.4 L/min Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21688779 10.1021/jm200290z ADMET 3
21688779 10.1021/jm200290z Metabotropic glutamate receptor 4 2
21688779 10.1021/jm200290z Plasma 2
21688779 10.1021/jm200290z No relevant target 1

Data from ChEMBL 36 via Core Engine