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Compound Detail

CHEMBL4518374

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CC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518374
Phase Preclinical
Structure Type MOL
InChI Key KDLDCZDZDXIBGD-UHFFFAOYSA-N
Parent Compound CHEMBL4596491
Active Moiety CHEMBL4596491
4
Targets
8
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
3
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 -1.52

Activity Summary

EC50 6 meas. best 7.74
Ki 2 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
 Ki 7.88 7.88 13.2 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.74 7.555 18.2 2
Histamine H4 receptor
CHEMBL5657
 EC50 7.29 6.87 51.3 2
Histamine H4 receptor
CHEMBL4468
 EC50 7.03 6.61 93.3 2
Histamine H3 receptor
CHEMBL264
 Ki 6.27 6.27 537.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 13.18 nM 7.88 Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 18.2 nM 7.74 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 42.66 nM 7.37 Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-... 31469288
Histamine H4 receptor EC50 = 51.29 nM 7.29 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 93.33 nM 7.03 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 354.81 nM 6.45 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H3 receptor Ki = 537.03 nM 6.27 Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes... 31469288
Histamine H4 receptor EC50 = 645.65 nM 6.19 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 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine