Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL446458

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446458
Phase Preclinical
Structure Type MOL
InChI Key SRHSMXLXWORYJK-SSDOTTSWSA-N
1
Targets
4
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.74
ALogP
7
HBA
3
HBD
90.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14F2N4O2S2
MW 384.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.62

Activity Summary

IC50 3 meas. best 9.0
Kd 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 9.0 9.0 1.0 3
C-X-C chemokine receptor type 2
CHEMBL2434
 Kd 8.9 8.9 1.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 807.3 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
F 22.0 % Rattus norvegicus
F 22.0 % Rattus norvegicus
Fu 0.0029 - Homo sapiens
Fu 0.003 - Homo sapiens
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 1.0 nM 9.0 Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells... 18240390
C-X-C chemokine receptor type 2 IC50 = 1.0 nM 9.0 Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HE... 25708618
C-X-C chemokine receptor type 2 IC50 = 1.0 nM 9.0 Antagonist activity at CXCR2 (unknown origin) 36780833
C-X-C chemokine receptor type 2 Kd = 1.259 nM 8.9 Antagonist activity at CXCR2 receptor in HEK293 cells assessed as mobilization o... 25708618

Literature References

PubMed DOI Target Context # Activities
25708618 10.1016/j.bmcl.2015.01.067 Rattus norvegicus 6
25708618 10.1016/j.bmcl.2015.01.067 No relevant target 3
18240390 10.1016/j.bmcl.2007.11.039 Rattus norvegicus 2
18240390 10.1016/j.bmcl.2007.11.039 No relevant target 2
25708618 10.1016/j.bmcl.2015.01.067 C-X-C chemokine receptor type 2 2
18240390 10.1016/j.bmcl.2007.11.039 C-X-C chemokine receptor type 2 1
18240390 10.1016/j.bmcl.2007.11.039 Plasma 1
18240390 10.1016/j.bmcl.2007.11.039 C-C chemokine receptor type 2 1
25708618 10.1016/j.bmcl.2015.01.067 Plasma 1
25708618 10.1016/j.bmcl.2015.01.067 Hepatocyte 1
36780833 10.1016/j.ejmech.2023.115175 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine