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Compound Detail

CHEMBL2018954

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COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018954
Phase Preclinical
Structure Type MOL
InChI Key RNYPICBYZMHNQT-UHFFFAOYSA-N
1
Targets
10
Activities
3
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

551.5
MW (Da)
3.88
ALogP
8
HBA
1
HBD
102.9
PSA (Ų)
0.38
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 C23H27BrN4O5S
MW 551.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 8.41
Kd 4 meas. best 6.6
Ki 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 Ki 8.5 8.5 3.2 2
C-C chemokine receptor type 4
CHEMBL2414
 IC50 8.41 8.41 3.9 4
C-C chemokine receptor type 4
CHEMBL2414
 Kd 6.6 6.6 251.2 4

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Homo sapiens
CL 31.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 Ki = 3.162 nM 8.5 Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA 22437117
C-C chemokine receptor type 4 Ki = 3.162 nM 8.5 Displacement of [125I]-TARC from human recombinant CCR4 expressed in CHO cell me... 26991939
C-C chemokine receptor type 4 IC50 = 3.89 nM 8.41 Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibit... 22437117
C-C chemokine receptor type 4 IC50 = 3.89 nM 8.41 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 23409871
C-C chemokine receptor type 4 IC50 = 3.89 nM 8.41 Antagonist activity at human CCR4 expressed in CHO cell membranes by [35S]-GTPga... 24909677
C-C chemokine receptor type 4 IC50 = 3.89 nM 8.41 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 28801066
C-C chemokine receptor type 4 Kd = 251.19 nM 6.6 Antagonist activity at human CCR4 in human whole blood assessed as inhibition of... 22437117
C-C chemokine receptor type 4 Kd = 251.19 nM 6.6 Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin po... 23409871
C-C chemokine receptor type 4 Kd = 251.19 nM 6.6 Antagonist activity at CCR4 in human whole blood assessed as F-actin polymerizat... 24909677
C-C chemokine receptor type 4 Kd = 251.19 nM 6.6 Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polyme... 26991939

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 4
22437117 10.1016/j.bmcl.2012.02.104 C-C chemokine receptor type 4 3
23409871 10.1021/jm301572h No relevant target 3
- 10.6019/CHEMBL3301361 ADMET 3
23409871 10.1021/jm301572h C-C chemokine receptor type 4 2
24909677 10.1016/j.bmc.2014.05.021 C-C chemokine receptor type 4 2
24909677 10.1016/j.bmc.2014.05.021 No relevant target 2
26991939 10.1016/j.ejmech.2016.02.058 C-C chemokine receptor type 4 2
28801066 10.1016/j.bmc.2017.07.052 No relevant target 2
22437117 10.1016/j.bmcl.2012.02.104 No relevant target 1
26991939 10.1016/j.ejmech.2016.02.058 No relevant target 1
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine