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Compound Detail

CHEMBL4441731

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CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441731
Phase Preclinical
Structure Type MOL
InChI Key UZVUVIRYRBXPBX-JITBQSAISA-N
Parent Compound CHEMBL4596734
Active Moiety CHEMBL4596734
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
0.25
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N5O5
MW 341.37
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.18

Activity Summary

EC50 5 meas. best 10.0
Ki 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL3263
 EC50 10.0 10.0 0.1 1
Histamine H3 receptor
CHEMBL264
 EC50 9.5 8.95 0.3 2
Histamine H3 receptor
CHEMBL3263
 Ki 9.0 9.0 1.0 1
Histamine H4 receptor
CHEMBL5657
 EC50 9.0 9.0 1.0 1
Histamine H3 receptor
CHEMBL264
 Ki 8.5 8.5 3.2 1
Histamine H4 receptor
CHEMBL3759
 EC50 8.5 8.5 3.2 1
Histamine H4 receptor
CHEMBL3759
 Ki 8.1 8.1 7.9 1
Histamine H4 receptor
CHEMBL5657
 Ki 7.8 7.8 15.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.9 mL.min-1.kg-1 Rattus norvegicus
CL 20.7 mL.min-1.kg-1 Mus musculus
T1/2 3.983 hr Rattus norvegicus
T1/2 0.1317 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 0.1 nM 10.0 Agonist activity at mouse H3R expressed on HEK293T cells assessed as inhibition ... 31675226
Histamine H3 receptor EC50 = 0.3162 nM 9.5 Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition ... 31675226
Histamine H4 receptor EC50 = 1.0 nM 9.0 Agonist activity at mouse H4R expressed on HEK293T cells assessed as inhibition ... 31675226
Histamine H3 receptor Ki = 1.0 nM 9.0 Displacement of [3H]NAMH from mouse H3R expressed in HEK293T cells incubated for... 31675226
Histamine H4 receptor EC50 = 3.162 nM 8.5 Agonist activity at human H4R expressed on HEK293T cells assessed as inhibition ... 31675226
Histamine H3 receptor Ki = 3.162 nM 8.5 Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for... 31675226
Histamine H3 receptor EC50 = 3.981 nM 8.4 Agonist activity at human H3R expressed on HEK293T cells by [35S]GTPgammaS bindi... 31675226
Histamine H4 receptor Ki = 7.943 nM 8.1 Displacement of [3H]NAMH from human H4R expressed in HEK293T cells incubated for... 31675226
Histamine H4 receptor Ki = 15.85 nM 7.8 Displacement of [3H]histamine from mouse H4R expressed in HEK293T cells incubate... 31675226

Literature References

PubMed DOI Target Context # Activities
31675226 10.1021/acs.jmedchem.9b01462 Histamine H3 receptor 8
31675226 10.1021/acs.jmedchem.9b01462 Histamine H4 receptor 6
31675226 10.1021/acs.jmedchem.9b01462 ADMET 4
31675226 10.1021/acs.jmedchem.9b01462 Mus musculus 4
31675226 10.1021/acs.jmedchem.9b01462 Unchecked 2
31675226 10.1021/acs.jmedchem.9b01462 No relevant target 1
31675226 10.1021/acs.jmedchem.9b01462 Histamine H1 receptor 1
31675226 10.1021/acs.jmedchem.9b01462 Histamine H2 receptor 1
31675226 10.1021/acs.jmedchem.9b01462 Cytochrome P450 3A4 1
31675226 10.1021/acs.jmedchem.9b01462 Cytochrome P450 2D6 1
31675226 10.1021/acs.jmedchem.9b01462 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine