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

CHEMBL195433

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
CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195433
Phase Preclinical
Structure Type MOL
InChI Key NDZYPHLNJZSQJY-QNWVGRARSA-N
9
Targets
22
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
5.43
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.51
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 C26H35FN4O2S
MW 486.66
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.54

Activity Summary

IC50 19 meas. best 10.52
Ki 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 3
CHEMBL3473
 IC50 10.52 9.4733 0.0 6
Unchecked
CHEMBL612545
 IC50 8.05 6.478 9.0 5
Probable C-C chemokine receptor type 3
CHEMBL3406
 IC50 8.0 8.0 10.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 Ki 6.21 5.9933 611.0 3
C-C chemokine receptor type 5
CHEMBL274
 IC50 6.0 6.0 1000.0 1
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.0 5.0 10000.0 1
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 5.0 5.0 10000.0 1
C-C chemokine receptor type 2
CHEMBL4015
 IC50 5.0 5.0 10000.0 1
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 113.33 mL.min-1.kg-1 Mus musculus
CL 35.0 mL.min-1.kg-1 Mus musculus
CL 26.67 mL.min-1.kg-1 Mus musculus
T1/2 0.9 hr Cercopithecidae
T1/2 5.0 hr Cercopithecidae
T1/2 5.0 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 3 IC50 = 0.03 nM 10.52 Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosi... 17418570
C-C chemokine receptor type 3 IC50 = 0.03 nM 10.52 Inhibition of eotaxin-induced chemotaxis of human eosinophils 15771462
C-C chemokine receptor type 3 IC50 = 0.5 nM 9.3 Inhibition of [125I]eotaxin binding to human eosinophils 15771462
C-C chemokine receptor type 3 IC50 = 0.9 nM 9.05 Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expre... 15771462
C-C chemokine receptor type 3 IC50 = 0.9 nM 9.05 Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mi... 17418570
C-C chemokine receptor type 3 IC50 = 4.0 nM 8.4 Inhibition of calcium mobilization in human eosinophils 15771462
Unchecked IC50 = 9.0 nM 8.05 Inhibition of [125I]eotaxin binding to rodent eosinophils 15771462
Probable C-C chemokine receptor type 3 IC50 = 10.0 nM 8.0 Inhibition of eotaxin-induced chemotaxis of mouse eosinophils 15771462
Cytochrome P450 2D6 IC50 = 240.0 nM 6.62 Inhibition of human recombinant CYP2D6 17418570
Unchecked IC50 = 321.0 nM 6.49 Inhibition of Dopamine receptor D2 15771462
Unchecked Ki = 611.0 nM 6.21 Inhibitory constant for Norepinephrine transporter 15771462
Unchecked Ki = 718.0 nM 6.14 Inhibitory constant for Dopamine transporter 15771462
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of 5-hydroxytryptamine 2C receptor 15771462
C-C chemokine receptor type 5 IC50 = 1000.0 nM 6.0 Inhibition of C-C chemokine receptor type 5 15771462
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of [125I]eotaxin binding to rodent eosinophils 15771462
Unchecked IC50 = 1415.0 nM 5.85 Inhibition of 5-hydroxytryptamine 2A receptor 15771462
Unchecked Ki = 2350.0 nM 5.63 Inhibitory constant for Serotonin transporter 15771462
C-X-C chemokine receptor type 2 IC50 = 10000.0 nM 5.0 Inhibition of C-X-C chemokine receptor type 2 15771462
C-C chemokine receptor type 1 IC50 = 10000.0 nM 5.0 Inhibition of C-C chemokine receptor type 1 15771462
C-C chemokine receptor type 2 IC50 = 10000.0 nM 5.0 Inhibition of C-C chemokine receptor type 2 15771462

Literature References

PubMed DOI Target Context # Activities
15771462 10.1021/jm049530m ADMET 13
15771462 10.1021/jm049530m Unchecked 8
15771462 10.1021/jm049530m C-C chemokine receptor type 3 5
15771462 10.1021/jm049530m Mus musculus 2
17418570 10.1016/j.bmcl.2007.03.065 C-C chemokine receptor type 3 2
15771462 10.1021/jm049530m C-X-C chemokine receptor type 2 1
15771462 10.1021/jm049530m Probable C-C chemokine receptor type 3 1
15771462 10.1021/jm049530m C-C chemokine receptor type 1 1
15771462 10.1021/jm049530m C-C chemokine receptor type 2 1
15771462 10.1021/jm049530m C-C chemokine receptor type 5 1
15771462 10.1021/jm049530m C-X-C chemokine receptor type 1 1
17418570 10.1016/j.bmcl.2007.03.065 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine