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Compound Detail

CHEMBL4098813

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

Basic Information

ChEMBL ID CHEMBL4098813
Phase Preclinical
Structure Type MOL
InChI Key AMSLRDAAPWCMAH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
3.52
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15Cl2N5O3S
MW 416.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 4
CHEMBL2414
 IC50 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 4 IC50 = 251.19 nM 6.6 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 No relevant target 2
28801066 10.1016/j.bmc.2017.07.052 C-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine