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Compound Detail

CHEMBL1202893

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CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(F)c2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202893
Phase Preclinical
Structure Type MOL
InChI Key AIRQVZRBVKNYOE-UHFFFAOYSA-N
Parent Compound CHEMBL95492
Active Moiety CHEMBL95492
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.13
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30ClFN2O3
MW 400.92
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.37 9.37 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.43 nM 9.37 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