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Compound Detail

CHEMBL5208722

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C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208722
Phase Preclinical
Structure Type MOL
InChI Key PKYYZQOBCGJFPK-CURYUGHLSA-N
Parent Compound CHEMBL5222960
Active Moiety CHEMBL5222960
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.72
ALogP
2
HBA
4
HBD
108.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F6N6O5
MW 542.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

Kd 4 meas. best 8.52
Ki 4 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 8.77 8.77 1.7 1
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
 Ki 8.21 8.21 6.2 1
Histamine H4 receptor
CHEMBL3759
 Ki 8.07 8.07 8.5 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 H1 receptor
CHEMBL231
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 1.698 nM 8.77 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 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 Ki = 6.166 nM 8.21 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H4 receptor Ki = 8.511 nM 8.07 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 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 H1 receptor Ki = 3981.07 nM 5.4 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 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