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Compound Detail

CHEMBL472271

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N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472271
Phase Preclinical
Structure Type MOL
InChI Key SVDWGDSDRSPUPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

533.3
MW (Da)
4.73
ALogP
3
HBA
4
HBD
93.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Br2N5O
MW 533.27
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.39

Activity Summary

EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 EC50 6.11 6.11 776.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 776.25 nM 6.11 Agonist activity at histamine H2 receptor in guinea pig spontaneously beating ri... 18950149

Literature References

PubMed DOI Target Context # Activities
18950149 10.1021/jm800841w Histamine H2 receptor 3

Data from ChEMBL 36 via Core Engine