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Compound Detail

CHEMBL556048

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CC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556048
Phase Preclinical
Structure Type MOL
InChI Key XLPBGOLFQHJLMN-UHFFFAOYSA-N
Parent Compound CHEMBL1196182
Active Moiety CHEMBL1196182
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
0.75
ALogP
5
HBA
3
HBD
119.3
PSA (Ų)
0.57
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 C12H15ClN6OS
MW 326.81
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor IC50 = 1300.0 nM 5.89 Compound was tested for H2 receptor antagonistic activity against histamine stim... 7904648

Literature References

PubMed DOI Target Context # Activities
7904648 10.1021/jm00027a007 Rattus norvegicus 13
7904648 10.1021/jm00027a007 Canis familiaris 2
7904648 10.1021/jm00027a007 Histamine H2 receptor 2

Data from ChEMBL 36 via Core Engine