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Compound Detail

CHEMBL3818331

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CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818331
Phase Preclinical
Structure Type MOL
InChI Key KPWMJSHPCOCWOW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names

Molecular Properties

490.4
MW (Da)
4.74
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.53
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 C20H22Cl2FN3O4S
MW 490.38
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 8.9 7.85 1.3 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 684.0 ng.hr.mL-1 Mus musculus
AUC 244.0 hr.ng/g Mus musculus
CL 30.8 mL.min-1.kg-1 Mus musculus
Cmax 254.9 nM Mus musculus
F 41.0 % Mus musculus
Fu 0.00036 - Homo sapiens
T1/2 2.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 1.259 nM 8.9 Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhib... 27096048
C-X-C chemokine receptor type 2 IC50 = 158.49 nM 6.8 Antagonist activity at human recombinant CXCR2 assessed as inhibition of CXCL1-i... 27096048

Literature References

PubMed DOI Target Context # Activities
27096048 10.1021/acsmedchemlett.5b00489 Mus musculus 6
27096048 10.1021/acsmedchemlett.5b00489 C-X-C chemokine receptor type 2 2
27096048 10.1021/acsmedchemlett.5b00489 Blood 1
27096048 10.1021/acsmedchemlett.5b00489 Brain 1
27096048 10.1021/acsmedchemlett.5b00489 ADMET 1
27096048 10.1021/acsmedchemlett.5b00489 Molecular identity unknown 1
27096048 10.1021/acsmedchemlett.5b00489 Cytochrome P450 1A2 1
27096048 10.1021/acsmedchemlett.5b00489 Cytochrome P450 2D6 1
27096048 10.1021/acsmedchemlett.5b00489 Cytochrome P450 2C9 1
27096048 10.1021/acsmedchemlett.5b00489 Cytochrome P450 2C19 1
27096048 10.1021/acsmedchemlett.5b00489 Cytochrome P450 3A4 1
27096048 10.1021/acsmedchemlett.5b00489 No relevant target 1
27096048 10.1021/acsmedchemlett.5b00489 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine