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Compound Detail

CHEMBL5184846

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N/C(=N\C(=O)NCc1ccccc1)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184846
Phase Preclinical
Structure Type MOL
InChI Key IJIIQRCZDVTAPE-UHFFFAOYSA-N
Parent Compound CHEMBL5221764
Active Moiety CHEMBL5221764
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
1.64
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F6N6O5S
MW 586.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

Kd 4 meas. best 8.52
Ki 4 meas. best 6.52

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 6.52 6.52 302.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.41 5.41 3890.4 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.23 5.23 5888.4 1
Histamine H3 receptor
CHEMBL264
 Ki 4.95 4.95 11220.2 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 = 302.0 nM 6.52 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 3890.45 nM 5.41 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H4 receptor Ki = 5888.44 nM 5.23 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
Histamine H3 receptor Ki = 11220.18 nM 4.95 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stab... 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