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Compound Detail

CHEMBL344075

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N#CC(CCCN1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344075
Phase Preclinical
Structure Type MOL
InChI Key FFRJRCPNFUAZOW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
6.28
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.43
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 C29H29F3N2O
MW 478.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.60

Activity Summary

Ki 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 Ki 6.82 6.82 153.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 Ki = 153.0 nM 6.82 Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine rece... 10579830

Literature References

PubMed DOI Target Context # Activities
10579830 10.1021/jm990316l C-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine