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Compound Detail

CHEMBL4454158

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CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454158
Phase Preclinical
Structure Type MOL
InChI Key GTXTZXYNYFDAMM-UHFFFAOYSA-N
Parent Compound CHEMBL4597218
Active Moiety CHEMBL4597218
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.22
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.91
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 C19H24F6N6O4
MW 514.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.59

Activity Summary

EC50 6 meas. best 10.3
Ki 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 EC50 10.3 9.04 0.1 2
Histamine H4 receptor
CHEMBL3759
 EC50 9.91 9.145 0.1 2
Histamine H4 receptor
CHEMBL5657
 EC50 9.6 8.77 0.3 2
Histamine H3 receptor
CHEMBL264
 Ki 8.48 8.48 3.3 1
Histamine H4 receptor
CHEMBL3759
 Ki 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 0.05012 nM 10.3 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 0.123 nM 9.91 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 0.2512 nM 9.6 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H3 receptor Ki = 3.311 nM 8.48 Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 ... 31469288
Histamine H4 receptor EC50 = 4.169 nM 8.38 Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-... 31469288
Histamine H4 receptor Ki = 5.129 nM 8.29 Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 11.48 nM 7.94 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H4 receptor EC50 = 16.6 nM 7.78 Agonist activity at rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-ar... 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 No relevant target 1
31469288 10.1021/acs.jmedchem.9b01342 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine