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Compound Detail

CHEMBL4061504

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CCOC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061504
Phase Preclinical
Structure Type MOL
InChI Key DVEBEYPHRHJXBU-GFOWMXPYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
0.98
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.24
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 C24H27N3O6
MW 453.50
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.31

Activity Summary

Ki 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 5.52 5.52 3018.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 3018.0 nM 5.52 Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Ga... 27718472
Histamine H4 receptor Ki = 3018.0 nM 5.52 Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Ga... 27718472

Literature References

PubMed DOI Target Context # Activities
27718472 10.1016/j.ejmech.2016.09.074 Histamine H4 receptor 3

Data from ChEMBL 36 via Core Engine