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Compound Detail

CHEMBL507063

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COc1ncccc1-c1cc(N2CCN(C)CC2)nc(N)n1

Basic Information

ChEMBL ID CHEMBL507063
Phase Preclinical
Structure Type MOL
InChI Key YBGJKWMSOQBSDD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
0.88
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N6O
MW 300.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.52

Activity Summary

EC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
EC50 7.57 7.57 26.9 1
Histamine H4 receptor
CHEMBL4468
EC50 7.03 7.03 93.3 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
18811133 10.1021/jm8005959 Histamine H4 receptor 4

Data from ChEMBL 36 via Core Engine