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Compound Detail

CHEMBL3403846

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C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403846
Phase Preclinical
Structure Type MOL
InChI Key DECPOGZAHNWCCQ-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
2.37
ALogP
9
HBA
3
HBD
122.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20F2N6O3S2
MW 470.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.5 7.5 31.6 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.021 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 31.62 nM 7.5 Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HE... 25708618

Literature References

PubMed DOI Target Context # Activities
25708618 10.1016/j.bmcl.2015.01.067 No relevant target 2
25708618 10.1016/j.bmcl.2015.01.067 C-X-C chemokine receptor type 2 1
25708618 10.1016/j.bmcl.2015.01.067 Plasma 1

Data from ChEMBL 36 via Core Engine