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Compound Detail

CHEMBL1813452

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CCCCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813452
Phase Preclinical
Structure Type MOL
InChI Key PMLIEEMDSACCFK-ZNBLAKOKSA-N
Parent Compound CHEMBL1851862
Active Moiety CHEMBL1851862
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

632.9
MW (Da)
5.41
ALogP
6
HBA
3
HBD
111.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H53ClN4O5
MW 669.31
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.28

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
21658961 10.1016/j.bmc.2011.05.022 C-C chemokine receptor type 5 2

Data from ChEMBL 36 via Core Engine