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

CHEMBL212689

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
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212689
Phase Preclinical
Structure Type MOL
InChI Key SCXSQUUTGCWHFU-WJOKGBTCSA-N
4
Targets
9
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

632.8
MW (Da)
4.85
ALogP
6
HBA
0
HBD
91.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38F2N2O5S2
MW 632.80
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.32

Activity Summary

IC50 9 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 9.92 9.235 0.1 2
C-C chemokine receptor type 5
CHEMBL274
 IC50 9.49 9.49 0.3 3
Cytochrome P450 2D6
CHEMBL289
 IC50 5.8 5.8 1600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.72 5.3333 1900.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Canis lupus familiaris
CL 5.79 uL.min-1.(10^6cells)-1 Rattus norvegicus
F 86.0 % Canis lupus familiaris
F 38.0 % Rattus norvegicus
F 38.0 % Rattus norvegicus
F 86.0 % Canis lupus familiaris
Fu 0.18 - Homo sapiens
T1/2 3.9 hr Canis lupus familiaris
T1/2 2.6 hr Rattus norvegicus
T1/2 2.6 hr Rattus norvegicus
T1/2 3.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 0.12 nM 9.92 Inhibition of MIP-1-beta-stimulated calcium transient in human AlloT cells 16631366
C-C chemokine receptor type 5 IC50 = 0.32 nM 9.49 Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cel... 16631366
C-C chemokine receptor type 5 IC50 = 0.32 nM 9.49 Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO ce... 22266038
C-C chemokine receptor type 5 IC50 = 0.32 nM 9.49 Binding affinity to CCR5 22931505
T-cell IC50 = 2.8 nM 8.55 Inhibition of MIP-1-beta-stimulated chemotaxis of human AlloT cells 16631366
Cytochrome P450 2D6 IC50 = 1600.0 nM 5.8 Inhibition of P450 2D6 16631366
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1900.0 nM 5.72 Inhibition of human ERG by electrophysiological assay 22266038
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7300.0 nM 5.14 Inhibition of hERG 16631366
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7300.0 nM 5.14 Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]n... 22266038

Literature References

PubMed DOI Target Context # Activities
16631366 10.1016/j.bmcl.2006.03.089 Rattus norvegicus 4
22266038 10.1016/j.bmcl.2011.12.117 Rattus norvegicus 4
16631366 10.1016/j.bmcl.2006.03.089 Canis familiaris 4
22266038 10.1016/j.bmcl.2011.12.117 Canis familiaris 4
16631366 10.1016/j.bmcl.2006.03.089 No relevant target 3
22266038 10.1016/j.bmcl.2011.12.117 C-C chemokine receptor type 5 2
22266038 10.1016/j.bmcl.2011.12.117 Voltage-gated inwardly rectifying potassium channel KCNH2 2
16631366 10.1016/j.bmcl.2006.03.089 T-cell 2
16631366 10.1016/j.bmcl.2006.03.089 Plasma 2
- 10.6019/CHEMBL3301361 No relevant target 2
16631366 10.1016/j.bmcl.2006.03.089 Muscarinic acetylcholine receptor M2 1
16631366 10.1016/j.bmcl.2006.03.089 C-C chemokine receptor type 2 1
16631366 10.1016/j.bmcl.2006.03.089 C-X-C chemokine receptor type 1 1
16631366 10.1016/j.bmcl.2006.03.089 C-X-C chemokine receptor type 2 1
16631366 10.1016/j.bmcl.2006.03.089 Muscarinic acetylcholine receptor M1 1
- 10.6019/CHEMBL3301361 ADMET 1
16631366 10.1016/j.bmcl.2006.03.089 Cytochrome P450 1A1 1
16631366 10.1016/j.bmcl.2006.03.089 Cytochrome P450 2C19 1
16631366 10.1016/j.bmcl.2006.03.089 Cytochrome P450 2C9 1
16631366 10.1016/j.bmcl.2006.03.089 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine