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Compound Detail

CHEMBL2011441

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COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011441
Phase Preclinical
Structure Type MOL
InChI Key TZYSLHTWOJFPSJ-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
17
Publications
0
Known Names

Molecular Properties

384.7
MW (Da)
2.76
ALogP
6
HBA
1
HBD
81.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7BrClN3O3S2
MW 384.66
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.27

Activity Summary

IC50 4 meas. best 8.3
Kd 2 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL5410
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.2 6.95 63.1 2
C-C chemokine receptor type 5
CHEMBL274
 Kd 4.65 4.595 22600.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 0.1 mL.min-1.kg-1 Rattus norvegicus
CL 0.1 mL.min-1.kg-1 Mus musculus
F 45.0 % Rattus norvegicus
F 86.0 % Mus musculus
T1/2 16.0 hr Rattus norvegicus
T1/2 10.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.012 nM 8.3 Antagonist activity at rat CCR4 28947948
C-C chemokine receptor type 4 IC50 = 5.012 nM 8.3 Antagonist activity at mouse CCR4 28947948
C-C chemokine receptor type 4 IC50 = 63.1 nM 7.2 Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed... 28947948
C-C chemokine receptor type 4 IC50 = 199.53 nM 6.7 Antagonist activity at CCR4 in human primary Th2 cells by chemotaxis assay 28947948
C-C chemokine receptor type 5 Kd = 22600.0 nM 4.65 Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis 21765967
C-C chemokine receptor type 5 Kd = 28600.0 nM 4.54 Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR ass... 21765967

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 6
21765967 10.1021/ml2000017 C-C chemokine receptor type 5 4
28947948 10.1021/acsmedchemlett.7b00315 Rattus norvegicus 4
28947948 10.1021/acsmedchemlett.7b00315 Mus musculus 4
- 10.6019/CHEMBL3301361 No relevant target 3
28947948 10.1021/acsmedchemlett.7b00315 ADMET 3
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 4 3
28947948 10.1021/acsmedchemlett.7b00315 No relevant target 2
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 8 1
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 7 1
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 5 1
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 2 1
28947948 10.1021/acsmedchemlett.7b00315 C-C chemokine receptor type 1 1
28947948 10.1021/acsmedchemlett.7b00315 C-X-C chemokine receptor type 2 1
28947948 10.1021/acsmedchemlett.7b00315 C-X-C chemokine receptor type 1 1
28947948 10.1021/acsmedchemlett.7b00315 Unchecked 1
28947948 10.1021/acsmedchemlett.7b00315 Hepatocyte 1

Data from ChEMBL 36 via Core Engine