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Compound Detail

CHEMBL2011598

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Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011598
Phase Preclinical
Structure Type MOL
InChI Key NCRXNBZLAOHEGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
2.58
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41N5O5
MW 515.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL2411
 Ki 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 132.0 nM 6.88 Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membra... 24900351

Literature References

PubMed DOI Target Context # Activities
24900351 10.1021/ml2000388 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine