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Compound Detail

CHEMBL5179906

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Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179906
Phase Preclinical
Structure Type MOL
InChI Key LENZIGGBMYFPCQ-UHFFFAOYSA-N
Parent Compound CHEMBL5221314
Active Moiety CHEMBL5221314
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.80
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F6N6O5S
MW 678.66
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

Kd 4 meas. best 8.52
Ki 4 meas. best 6.63

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 6.63 6.63 234.4 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.15 5.15 7079.5 1
Histamine H3 receptor
CHEMBL264
 Ki 4.97 4.97 10715.2 1
Histamine H1 receptor
CHEMBL231
 Ki 4.88 4.88 13182.6 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]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 = 234.42 nM 6.63 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H4 receptor Ki = 7079.46 nM 5.15 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
Histamine H3 receptor Ki = 10715.19 nM 4.97 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 13182.57 nM 4.88 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