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Compound Detail

CHEMBL4060413

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COc1nn(C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060413
Phase Preclinical
Structure Type MOL
InChI Key WEUWVPFLKDUZFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
2.48
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.74
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 C13H11Cl2N5O3S
MW 388.24
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.94

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 7.2 7.2 63.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.58 mL.min-1.g-1 Rattus norvegicus
CL 0.65 mL.min-1.g-1 Canis lupus familiaris
CL 0.53 mL.min-1.g-1 Homo sapiens
CL 2.0 mL.min-1.g-1 Rattus norvegicus
CL 4.0 mL.min-1.g-1 Canis lupus familiaris
F 62.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
T1/2 1.9 hr Rattus norvegicus
T1/2 0.6 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 63.1 nM 7.2 Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem... 28801066

Literature References

PubMed DOI Target Context # Activities
28801066 10.1016/j.bmc.2017.07.052 Rattus norvegicus 4
28801066 10.1016/j.bmc.2017.07.052 Canis familiaris 4
28801066 10.1016/j.bmc.2017.07.052 ADMET 3
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 2
28801066 10.1016/j.bmc.2017.07.052 No relevant target 2
28801066 10.1016/j.bmc.2017.07.052 MDCK-MDR1 1
28801066 10.1016/j.bmc.2017.07.052 Albumin 1

Data from ChEMBL 36 via Core Engine