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Compound Detail

CHEMBL2447986

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

Basic Information

ChEMBL ID CHEMBL2447986
Phase Preclinical
Structure Type MOL
InChI Key DMKSAHFLJOVCKH-UHFFFAOYSA-N
Parent Compound CHEMBL94449
Active Moiety CHEMBL94449
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
3.64
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28Cl2N2O2
MW 387.35
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.38

Activity Summary

Ki 1 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.27 9.27 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.54 nM 9.27 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