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Compound Detail

CHEMBL5208845

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C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208845
Phase Preclinical
Structure Type MOL
InChI Key YQZTUEBEBYMUAM-YQFADDPSSA-N
Parent Compound CHEMBL5222926
Active Moiety CHEMBL5222926
7
Targets
14
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.43
ALogP
5
HBA
4
HBD
131.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23Cl2N7OS
MW 420.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.45

Activity Summary

Kd 7 meas. best 10.83
EC50 5 meas. best 8.54
Ki 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Kd 10.83 10.83 0.0 2
D(3) dopamine receptor
CHEMBL234
 Kd 10.59 10.59 0.0 1
Histamine H2 receptor
CHEMBL2882
 EC50 8.54 8.07 2.9 2
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 H2 receptor
CHEMBL1941
 Ki 7.89 7.89 12.9 1
Histamine H4 receptor
CHEMBL3759
 Kd 7.8 7.8 16.0 1
Histamine H2 receptor
CHEMBL1941
 EC50 7.7 7.125 19.9 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.97 5.97 1071.5 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.49 5.49 3235.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Kd = 0.0149 nM 10.83 Displacement of [3H]N-methylspiperone from human D2 long receptor stably express... 34110814
D(2) dopamine receptor Kd = 0.0149 nM 10.83 Displacement of [3H]N-methylspiperone from human D2 long receptor stably express... 34110814
D(3) dopamine receptor Kd = 0.0258 nM 10.59 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 34110814
Histamine H2 receptor EC50 = 2.884 nM 8.54 Agonist activity at histamine H2 receptor in spontaneous beating guinea pig righ... 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 H2 receptor Ki = 12.88 nM 7.89 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 EC50 = 19.95 nM 7.7 Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell... 34110814
Histamine H2 receptor EC50 = 25.12 nM 7.6 Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK29... 34110814
Histamine H2 receptor EC50 = 281.84 nM 6.55 Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell... 34110814
D(3) dopamine receptor EC50 = 1071.52 nM 5.97 Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expre... 34110814
D(3) dopamine receptor Ki = 3235.94 nM 5.49 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 34110814

Literature References

PubMed DOI Target Context # Activities
34110814 10.1021/acs.jmedchem.1c00692 Histamine H2 receptor 10
34110814 10.1021/acs.jmedchem.1c00692 Unchecked 5
34110814 10.1021/acs.jmedchem.1c00692 D(2) dopamine receptor 5
34110814 10.1021/acs.jmedchem.1c00692 D(3) dopamine receptor 4
34110814 10.1021/acs.jmedchem.1c00692 Histamine H1 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