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Compound Detail

CHEMBL564168

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Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564168
Phase Preclinical
Structure Type MOL
InChI Key OYGQVRYZRZJCQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
2.21
ALogP
9
HBA
1
HBD
91.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O4S
MW 493.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor IC50 = 124.0 nM 6.91 Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expr... 19362477

Literature References

PubMed DOI Target Context # Activities
19362477 10.1016/j.bmcl.2009.03.124 Caco-2 1
19362477 10.1016/j.bmcl.2009.03.124 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine