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Compound Detail

CHEMBL5613271

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COc1ccc(/C=C/N2C(=O)N[C@@H](CCCNC(=N)N)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613271
Phase Preclinical
Structure Type MOL
InChI Key XSLHDZQOMOVLGM-FROQITRMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
0.85
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H21N5O3
MW 331.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.51

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 6.57 6.57 269.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 269.0 nM 6.57 Inhibition of CXCR4 receptor (unknown origin) 38879970

Literature References

PubMed DOI Target Context # Activities
38879970 10.1016/j.ejmech.2024.116594 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine