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Compound Detail

CHEMBL127590

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O=C(Nc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127590
Phase Preclinical
Structure Type MOL
InChI Key RPTYSBINMOMNIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
6.11
ALogP
2
HBA
2
HBD
44.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29F2N3O
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 35.0 nM 7.46 Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) e... 12166951

Literature References

PubMed DOI Target Context # Activities
12166951 10.1021/jm0201767 C-C chemokine receptor type 3 1
12166951 10.1021/jm0201767 Unchecked 1

Data from ChEMBL 36 via Core Engine