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Compound Detail

CHEMBL65121

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O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65121
Phase Preclinical
Structure Type MOL
InChI Key AGRAPFFXIAIYEB-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.9
MW (Da)
2.88
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO4S
MW 367.85
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

IC50 4 meas. best 7.57
Kd 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL3156
 Kd 8.7 8.7 2.0 1
Thromboxane A2 receptor
CHEMBL1795181
 Kd 7.58 7.58 26.0 1
Thromboxane A2 receptor
CHEMBL1795181
 IC50 7.57 7.57 27.0 1
Thromboxane A2 receptor
CHEMBL2069
 IC50 7.21 6.7367 61.0 3
Thromboxane A2 receptor
CHEMBL2069
 Kd 6.85 6.85 141.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor Kd = 1.995 nM 8.7 In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to ... 9873486
Thromboxane A2 receptor Kd = 26.0 nM 7.58 Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-... 21863799
Thromboxane A2 receptor IC50 = 27.0 nM 7.57 Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A ce... 21863799
Thromboxane A2 receptor IC50 = 61.0 nM 7.21 Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A ce... 21863799
Thromboxane A2 receptor Kd = 141.0 nM 6.85 Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-... 21863799
Thromboxane A2 receptor IC50 = 190.0 nM 6.72 Inhibition of human TP receptor expressed in QBI-HEK 293A cells assessed as IP3 ... 25127105
Thromboxane A2 receptor IC50 = 523.0 nM 6.28 Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI... 25221659

Literature References

PubMed DOI Target Context # Activities
21863799 10.1021/jm200980u Thromboxane A2 receptor 4
25221659 10.1021/ml5002085 Thromboxane A2 receptor 2
9341919 10.1021/jm9702793 Thromboxane A2 receptor 1
9873486 10.1016/s0960-894x(98)00242-x Thromboxane A2 receptor 1
25127105 10.1016/j.bmcl.2014.07.047 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine