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Compound Detail

CHEMBL5209081

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CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209081
Phase Preclinical
Structure Type MOL
InChI Key QRFCQISFQDFZNQ-UHFFFAOYSA-N
Parent Compound CHEMBL5222775
Active Moiety CHEMBL5222775
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.33
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F6N6O5S
MW 588.53
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

Kd 5 meas. best 8.52
Ki 5 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 8.52 8.52 3.0 2
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 6.34 6.34 457.1 1
Histamine H1 receptor
CHEMBL231
 Ki 5.43 5.43 3715.3 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.11 5.11 7762.5 1
Histamine H3 receptor
CHEMBL264
 Ki 4.94 4.94 11481.5 2

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 H3 receptor Kd = 3.0 nM 8.52 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 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 = 457.09 nM 6.34 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 3715.35 nM 5.43 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H4 receptor Ki = 7762.47 nM 5.11 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
Histamine H3 receptor Ki = 11481.54 nM 4.94 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stab... 34110814
Histamine H3 receptor Ki = 11481.54 nM 4.94 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 34110814

Literature References

PubMed DOI Target Context # Activities
34110814 10.1021/acs.jmedchem.1c00692 Histamine H3 receptor 4
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 H4 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 No relevant target 1

Data from ChEMBL 36 via Core Engine