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Compound Detail

CHEMBL1813453

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CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCC(C)O)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813453
Phase Preclinical
Structure Type MOL
InChI Key SVAKBJQMQGQMSX-WXVAAQEUSA-N
Parent Compound CHEMBL1851676
Active Moiety CHEMBL1851676
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

606.8
MW (Da)
3.21
ALogP
7
HBA
4
HBD
131.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H47ClN4O6
MW 643.23
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.24

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