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Compound Detail

CHEMBL5613711

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N=C(N)NCC/C=C1\NC(=O)N(/C=C/c2cccc3ccccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613711
Phase Preclinical
Structure Type MOL
InChI Key VOBMRIULDUOKEW-ZWIRUKCSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.12
ALogP
3
HBA
4
HBD
111.3
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O2
MW 349.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.55

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 7.15 7.15 70.7 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 = 70.7 nM 7.15 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