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Compound Detail

CHEMBL4443126

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CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443126
Phase Preclinical
Structure Type MOL
InChI Key NTQLSJGSTCMHOU-NVJADKKVSA-N
Parent Compound CHEMBL4596409
Active Moiety CHEMBL4596409
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
1.73
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27F6N5O4
MW 491.43
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.45

Activity Summary

EC50 6 meas. best 9.22
Ki 3 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 EC50 9.22 8.69 0.6 2
Histamine H4 receptor
CHEMBL4468
 EC50 9.21 8.37 0.6 2
Histamine H4 receptor
CHEMBL5657
 EC50 8.96 8.275 1.1 2
Histamine H4 receptor
CHEMBL3759
 Ki 8.42 8.42 3.8 1
Histamine H3 receptor
CHEMBL264
 Ki 7.56 7.56 27.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 0.6026 nM 9.22 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 0.6166 nM 9.21 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 1.096 nM 8.96 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor Ki = 3.802 nM 8.42 Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 6.918 nM 8.16 Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-... 31469288
Histamine H4 receptor EC50 = 25.7 nM 7.59 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H3 receptor Ki = 27.54 nM 7.56 Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 ... 31469288
Histamine H3 receptor Ki = 27.54 nM 7.56 Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes... 31469288
Histamine H4 receptor EC50 = 29.51 nM 7.53 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 H3 receptor 2
31469288 10.1021/acs.jmedchem.9b01342 Histamine H2 receptor 2
31469288 10.1021/acs.jmedchem.9b01342 Unchecked 2

Data from ChEMBL 36 via Core Engine