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Compound Detail

CHEMBL4513989

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CC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513989
Phase Preclinical
Structure Type MOL
InChI Key WVOSDYJKDMKSJF-UHFFFAOYSA-N
Parent Compound CHEMBL4597817
Active Moiety CHEMBL4597817
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
1.34
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25F6N5O4
MW 477.41
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.52

Activity Summary

Ki 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 6.73 6.73 186.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 186.21 nM 6.73 Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288

Literature References

PubMed DOI Target Context # Activities
31469288 10.1021/acs.jmedchem.9b01342 Histamine H2 receptor 2
31469288 10.1021/acs.jmedchem.9b01342 Unchecked 2
31469288 10.1021/acs.jmedchem.9b01342 Histamine H4 receptor 1
31469288 10.1021/acs.jmedchem.9b01342 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine