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Compound Detail

CHEMBL4455324

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CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455324
Phase Preclinical
Structure Type MOL
InChI Key OUXHKDXZJVBYCT-YQFADDPSSA-N
Parent Compound CHEMBL4596881
Active Moiety CHEMBL4596881
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
1.47
ALogP
5
HBA
2
HBD
67.1
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 -1.47

Activity Summary

EC50 6 meas. best 8.75
Ki 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 EC50 8.75 8.11 1.8 2
Histamine H4 receptor
CHEMBL3759
 EC50 8.45 8.145 3.5 2
Histamine H4 receptor
CHEMBL5657
 EC50 8.38 7.625 4.2 2
Histamine H4 receptor
CHEMBL3759
 Ki 8.07 8.07 8.5 1
Histamine H3 receptor
CHEMBL264
 Ki 7.86 7.86 13.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 1.778 nM 8.75 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 3.548 nM 8.45 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 4.169 nM 8.38 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor Ki = 8.511 nM 8.07 Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H3 receptor Ki = 13.8 nM 7.86 Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 ... 31469288
Histamine H4 receptor EC50 = 14.45 nM 7.84 Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-... 31469288
Histamine H4 receptor EC50 = 33.88 nM 7.47 Agonist activity at rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-ar... 31469288
Histamine H4 receptor EC50 = 134.9 nM 6.87 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288

Literature References

PubMed DOI Target Context # Activities
31469288 10.1021/acs.jmedchem.9b01342 Histamine H4 receptor 13
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 H3 receptor 1

Data from ChEMBL 36 via Core Engine