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Compound Detail

CHEMBL33850

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CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33850
Phase Preclinical
Structure Type MOL
InChI Key UOFXCWBRZVEPBT-WDZFZDKYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
1.42
ALogP
7
HBA
4
HBD
144.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N7O2S
MW 333.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.43

Activity Summary

Ki 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 Ki 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Ki = 199.53 nM 6.7 Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimu... 6131129

Literature References

PubMed DOI Target Context # Activities
6131129 10.1021/jm00356a005 Canis familiaris 4
6131129 10.1021/jm00356a005 No relevant target 2
6131129 10.1021/jm00356a005 Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine