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Compound Detail

CHEMBL5174278

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Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174278
Phase Preclinical
Structure Type MOL
InChI Key XJYJHSHOVQOBFW-UHFFFAOYSA-N
Parent Compound CHEMBL5221653
Active Moiety CHEMBL5221653
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

662.9
MW (Da)
4.85
ALogP
8
HBA
8
HBD
236.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42F12N12O10S2
MW 1118.94
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.67

Activity Summary

Kd 4 meas. best 8.52
Ki 4 meas. best 6.42

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 6.42 6.42 380.2 1
Histamine H3 receptor
CHEMBL264
 Ki 6.15 6.15 708.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.84 5.84 1445.4 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.63 5.63 2344.2 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]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 = 380.19 nM 6.42 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H3 receptor Ki = 707.95 nM 6.15 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 34110814
Histamine H1 receptor Ki = 1445.44 nM 5.84 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H4 receptor Ki = 2344.23 nM 5.63 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 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