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Compound Detail

CHEMBL2447992

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CC(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2447992
Phase Preclinical
Structure Type MOL
InChI Key TUPHTYMLCAXDQJ-UHFFFAOYSA-N
Parent Compound CHEMBL93708
Active Moiety CHEMBL93708
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.8
MW (Da)
2.86
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24Cl2N2O2
MW 359.30
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

Ki 1 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 8.36 8.36 4.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 4.4 nM 8.36 Antagonist potency against human histamine H3 receptor expressed in CHO cells wa... 15139761

Literature References

PubMed DOI Target Context # Activities
15139761 10.1021/jm031028z Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine