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Compound Detail

CHEMBL3355951

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CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1

Basic Information

ChEMBL ID CHEMBL3355951
Phase Preclinical
Structure Type MOL
InChI Key YWGYONXMCGHURW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
7.83
ALogP
3
HBA
0
HBD
8.2
PSA (Ų)
0.18
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 C30H32F2N2S
MW 490.66
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.32

Activity Summary

Ki 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
Ki 7.17 7.17 67.0 1
C-C chemokine receptor type 3
CHEMBL3928
Ki 6.58 6.58 260.0 1
Probable C-C chemokine receptor type 3
CHEMBL3406
Ki 6.19 6.19 650.0 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