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Compound Detail

CHEMBL3355948

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CCc1[nH]c2cc(C(N)=O)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1

Basic Information

ChEMBL ID CHEMBL3355948
Phase Preclinical
Structure Type MOL
InChI Key HACDQWKCIZHKJO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.33
ALogP
3
HBA
2
HBD
62.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30FN3OS
MW 439.60
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

Ki 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
Ki 6.51 6.51 310.0 1
Probable C-C chemokine receptor type 3
CHEMBL3406
Ki 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
25497216 10.1016/j.bmcl.2014.11.063 C-C chemokine receptor type 3 2
25497216 10.1016/j.bmcl.2014.11.063 Unchecked 2
25497216 10.1016/j.bmcl.2014.11.063 Probable C-C chemokine receptor type 3 1

Data from ChEMBL 36 via Core Engine