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Compound Detail

CHEMBL4439142

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CN(C)[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 CHEMBL4439142
Phase Preclinical
Structure Type MOL
InChI Key YLADWDQDWRZBRE-CURYUGHLSA-N
Parent Compound CHEMBL4595327
Active Moiety CHEMBL4595327
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
2.07
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.91
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 C19H29F6N5O4
MW 505.46
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.72

Activity Summary

EC50 6 meas. best 9.19
Ki 2 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 EC50 9.19 8.39 0.6 2
Histamine H4 receptor
CHEMBL5657
 EC50 8.99 8.14 1.0 2
Histamine H4 receptor
CHEMBL3759
 EC50 8.72 8.225 1.9 2
Histamine H4 receptor
CHEMBL3759
 Ki 7.93 7.93 11.8 1
Histamine H3 receptor
CHEMBL264
 Ki 6.84 6.84 144.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 0.6457 nM 9.19 Agonist activity at rat H4R expressed in HEK293-SF-rH4R-His6-CRE-Luc cells incub... 31469288
Histamine H4 receptor EC50 = 1.023 nM 8.99 Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor EC50 = 1.905 nM 8.72 Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells inc... 31469288
Histamine H4 receptor Ki = 11.75 nM 7.93 Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membra... 31469288
Histamine H4 receptor EC50 = 18.62 nM 7.73 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 rat H4R expressed in HEK293T-beta-arr2-rH4R cells by beta-ar... 31469288
Histamine H4 receptor EC50 = 51.29 nM 7.29 Agonist activity at mouse H4R expressed in HEK293T-beta-arr2-mH4R cells by beta-... 31469288
Histamine H3 receptor Ki = 144.54 nM 6.84 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 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