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Compound Detail

CHEMBL1644132

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CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1644132
Phase Preclinical
Structure Type MOL
InChI Key PXWKZXMPCCTSLZ-FQEVSTJZSA-N
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

605.5
MW (Da)
4.36
ALogP
7
HBA
2
HBD
147.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22Cl2N2O8S
MW 605.45
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.55

Activity Summary

IC50 4 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2
CHEMBL2096661
 IC50 8.92 7.97 1.2 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1514.0 ng.hr.mL-1 Rattus norvegicus
AUC 1514.0 ng.hr/Kg Rattus norvegicus
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.43 hr Rattus norvegicus
T1/2 0.43 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 IC50 = 1.2 nM 8.92 Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells 21109434
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 IC50 = 1.2 nM 8.92 Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibiti... 24900456
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 IC50 = 96.0 nM 7.02 Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% hu... 21109434
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 IC50 = 96.0 nM 7.02 Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibiti... 24900456

Literature References

PubMed DOI Target Context # Activities
21109434 10.1016/j.bmcl.2010.11.014 Rattus norvegicus 3
24900456 10.1021/ml2002482 Rattus norvegicus 3
21109434 10.1016/j.bmcl.2010.11.014 Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 2
21109434 10.1016/j.bmcl.2010.11.014 Liver microsomes 2
24900456 10.1021/ml2002482 Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 2
24900456 10.1021/ml2002482 Liver microsomes 2

Data from ChEMBL 36 via Core Engine