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Compound Detail

CHEMBL83338

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CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83338
Phase Preclinical
Structure Type MOL
InChI Key ITHOBZKJMFCARD-LHTANEHXSA-N
5
Targets
10
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

557.2
MW (Da)
5.29
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33ClN2O3S2
MW 557.18
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.98

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 5
CHEMBL274
 IC50 8.0 7.6033 10.0 6
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.0 5.0 10000.0 1
C-C chemokine receptor type 4
CHEMBL2414
 IC50 5.0 5.0 10000.0 1
C-C chemokine receptor type 3
CHEMBL3473
 IC50 5.0 5.0 10000.0 1
C-C chemokine receptor type 2
CHEMBL4015
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 3.0 % Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 5 IC50 = 10.0 nM 8.0 Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... 11549450
C-C chemokine receptor type 5 IC50 = 10.0 nM 8.0 Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chi... 11549449
C-C chemokine receptor type 5 IC50 = 10.0 nM 8.0 Binding affinity against C-C chemokine receptor type 5 stably expressed in Chine... 11720851
C-C chemokine receptor type 5 IC50 = 10.0 nM 8.0 Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5... 11206474
C-C chemokine receptor type 5 IC50 = 35.0 nM 7.46 Binding affinity against human CCR5 receptor stably expressed in Chinese hamster... 11720852
C-C chemokine receptor type 5 IC50 = 699.84 nM 6.16 Antagonist activity at Homo sapiens (human) CCR5 receptor -
C-C chemokine receptor type 1 IC50 = 10000.0 nM 5.0 Compound concentration that causes 50 % inhibition of binding of specific radiol... 11206474
C-C chemokine receptor type 2 IC50 = 10000.0 nM 5.0 Compound concentration that causes 50 % inhibition of binding of specific radiol... 11206474
C-C chemokine receptor type 3 IC50 = 10000.0 nM 5.0 Compound concentration that causes 50 % inhibition of binding of specific radiol... 11206474
C-C chemokine receptor type 4 IC50 = 10000.0 nM 5.0 Compound concentration that causes 50 % inhibition of binding of specific radiol... 11206474

Literature References

PubMed DOI Target Context # Activities
11206474 10.1016/s0960-894x(00)00639-9 ADMET 3
11206474 10.1016/s0960-894x(00)00639-9 Rattus norvegicus 2
11720852 10.1016/s0960-894x(01)00655-2 C-C chemokine receptor type 5 1
11549450 10.1016/s0960-894x(01)00492-9 C-C chemokine receptor type 5 1
11549449 10.1016/s0960-894x(01)00491-7 C-C chemokine receptor type 5 1
11549449 10.1016/s0960-894x(01)00491-7 ADMET 1
11720851 10.1016/s0960-894x(01)00654-0 C-C chemokine receptor type 5 1
11206474 10.1016/s0960-894x(00)00639-9 C-C chemokine receptor type 5 1
11206474 10.1016/s0960-894x(00)00639-9 C-C chemokine receptor type 1 1
11206474 10.1016/s0960-894x(00)00639-9 C-C chemokine receptor type 2 1
11206474 10.1016/s0960-894x(00)00639-9 C-C chemokine receptor type 3 1
11206474 10.1016/s0960-894x(00)00639-9 C-C chemokine receptor type 4 1
- 10.1007/s00044-011-9863-2 C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine