Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4445423

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)CNc1nccc(N2CC[C@@H](NC(=N)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 CHEMBL4445423
Phase Preclinical
Structure Type MOL
InChI Key CXPRLKXVJXKVJM-YQFADDPSSA-N
Parent Compound CHEMBL4598198
Active Moiety CHEMBL4598198
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
1.00
ALogP
5
HBA
4
HBD
103.0
PSA (Ų)
0.49
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 C18H27F6N7O4
MW 519.45
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

EC50 6 meas. best 8.86
Ki 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 EC50 8.86 7.85 1.4 2
Histamine H4 receptor
CHEMBL5657
 EC50 8.21 7.425 6.2 2
Histamine H4 receptor
CHEMBL3759
 EC50 7.45 7.25 35.5 2
Histamine H4 receptor
CHEMBL3759
 Ki 7.16 7.16 69.2 2
Histamine H3 receptor
CHEMBL264
 Ki 5.95 5.95 1122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 1.38 nM 8.86 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 6.166 nM 8.21 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 35.48 nM 7.45 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor Ki = 69.18 nM 7.16 Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor Ki = 69.18 nM 7.16 Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 89.13 nM 7.05 Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-... 31469288
Histamine H4 receptor EC50 = 144.54 nM 6.84 Agonist activity at rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-ar... 31469288
Histamine H4 receptor EC50 = 229.09 nM 6.64 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H3 receptor Ki = 1122.02 nM 5.95 Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 ... 31469288

Literature References

PubMed DOI Target Context # Activities
31469288 10.1021/acs.jmedchem.9b01342 Histamine H4 receptor 14
31469288 10.1021/acs.jmedchem.9b01342 Unchecked 4
31469288 10.1021/acs.jmedchem.9b01342 Histamine H2 receptor 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