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Compound Detail

CHEMBL5174342

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Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174342
Phase Preclinical
Structure Type MOL
InChI Key SDMHKVKMURLVQH-UHFFFAOYSA-N
Parent Compound CHEMBL5221438
Active Moiety CHEMBL5221438
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
4.32
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30F6N6O5S
MW 664.63
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

Kd 5 meas. best 8.52
Ki 5 meas. best 6.48

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 6.48 6.48 331.1 1
Histamine H1 receptor
CHEMBL231
 Ki 5.74 5.74 1819.7 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.2 5.2 6309.6 1
Histamine H3 receptor
CHEMBL264
 Ki 5.08 5.08 8317.6 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 = 331.13 nM 6.48 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 1819.7 nM 5.74 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H4 receptor Ki = 6309.57 nM 5.2 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
Histamine H3 receptor Ki = 8317.64 nM 5.08 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stab... 34110814
Histamine H3 receptor Ki = 8317.64 nM 5.08 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

Data from ChEMBL 36 via Core Engine