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Compound Detail

CHEMBL4437371

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

Basic Information

ChEMBL ID CHEMBL4437371
Phase Preclinical
Structure Type MOL
InChI Key GIRGUQPPFMSNOH-UHFFFAOYSA-N
Parent Compound CHEMBL4594753
Active Moiety CHEMBL4594753
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
1.70
ALogP
5
HBA
3
HBD
75.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25F6N5O4
MW 465.40
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.03

Activity Summary

EC50 6 meas. best 7.64
Ki 3 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 EC50 7.64 7.18 22.9 2
Histamine H4 receptor
CHEMBL3759
 EC50 7.53 7.465 29.5 2
Histamine H4 receptor
CHEMBL3759
 Ki 7.44 7.44 36.3 1
Histamine H4 receptor
CHEMBL5657
 EC50 7.29 6.63 51.3 2
Histamine H3 receptor
CHEMBL264
 Ki 5.25 5.25 5623.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 22.91 nM 7.64 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 29.51 nM 7.53 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor Ki = 36.31 nM 7.44 Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 39.81 nM 7.4 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 = 190.55 nM 6.72 Agonist activity at rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-ar... 31469288
Histamine H4 receptor EC50 = 1071.52 nM 5.97 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H3 receptor Ki = 5623.41 nM 5.25 Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 ... 31469288
Histamine H3 receptor Ki = 5623.41 nM 5.25 Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes... 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