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Compound Detail

CHEMBL512716

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N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512716
Phase Preclinical
Structure Type MOL
InChI Key UEIOTBCPFPELAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.48
ALogP
3
HBA
4
HBD
93.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F2N5O
MW 411.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

EC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 EC50 7.27 7.27 53.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 53.7 nM 7.27 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
18950149 10.1021/jm800841w Histamine H1 receptor 2

Data from ChEMBL 36 via Core Engine