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

CHEMBL5208113

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
Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCC2CCc3nc(N)sc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208113
Phase Preclinical
Structure Type MOL
InChI Key WQOJHMSMEMHFFD-UHFFFAOYSA-N
Parent Compound CHEMBL5222768
Active Moiety CHEMBL5222768
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
2.63
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F6N6O5S
MW 642.62
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.78

Activity Summary

Kd 4 meas. best 8.52
Ki 4 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 8.52 8.52 3.0 1
Histamine H1 receptor
CHEMBL231
 Kd 8.35 8.35 4.5 1
Histamine H2 receptor
CHEMBL1941
 Kd 7.91 7.91 12.2 1
Histamine H4 receptor
CHEMBL3759
 Kd 7.8 7.8 16.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 6.97 6.97 107.2 1
Histamine H1 receptor
CHEMBL231
 Ki 6.74 6.74 182.0 1
Histamine H3 receptor
CHEMBL264
 Ki 5.71 5.71 1949.8 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.47 5.47 3388.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 3.0 nM 8.52 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stab... 34110814
Histamine H1 receptor Kd = 4.5 nM 8.35 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H2 receptor Kd = 12.2 nM 7.91 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H4 receptor Kd = 16.0 nM 7.8 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
Histamine H2 receptor Ki = 107.15 nM 6.97 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 181.97 nM 6.74 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H3 receptor Ki = 1949.84 nM 5.71 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stab... 34110814
Histamine H4 receptor Ki = 3388.44 nM 5.47 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814

Literature References

PubMed DOI Target Context # Activities
34110814 10.1021/acs.jmedchem.1c00692 Unchecked 3
34110814 10.1021/acs.jmedchem.1c00692 Histamine H1 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 Histamine H2 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 Histamine H3 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 Histamine H4 receptor 2

Data from ChEMBL 36 via Core Engine