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Compound Detail

CHEMBL311978

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O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311978
Phase Preclinical
Structure Type MOL
InChI Key NCHFMUPYWCKMIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.17
ALogP
5
HBA
2
HBD
96.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O4
MW 412.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.98

Activity Summary

Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 Kd 6.57 6.57 269.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Kd = 269.15 nM 6.57 In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pi... 1352351

Literature References

PubMed DOI Target Context # Activities
1352351 10.1021/jm00091a012 Rattus norvegicus 3
1352351 10.1021/jm00091a012 Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine