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Compound Detail

CHEMBL65414

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O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65414
Phase Preclinical
Structure Type MOL
InChI Key ISMHAZMNDUAHLK-UHFFFAOYSA-N
4
Targets
20
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

453.0
MW (Da)
4.69
ALogP
4
HBA
2
HBD
96.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN2O4S
MW 453.00
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.56

Activity Summary

IC50 16 meas. best 8.7
Kd 3 meas. best 8.9
EC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 Kd 8.9 8.9 1.3 1
Canis familiaris
CHEMBL373
 Kd 8.9 8.9 1.3 2
Thromboxane-A synthase
CHEMBL1835
 IC50 8.7 8.4457 2.0 7
Thromboxane A2 receptor
CHEMBL2069
 IC50 8.22 7.9067 6.0 3
Homo sapiens
CHEMBL372
 IC50 7.72 7.196 19.0 5
Homo sapiens
CHEMBL372
 EC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Canis familiaris Kd = 1.259 nM 8.9 The compound was tested in vitro for its inhibitory activity against U 46619-ind... 1447737
Thromboxane A2 receptor Kd = 1.259 nM 8.9 In vitro Thromboxane receptor antagonist against U-46619 induced contraction of ... -
Canis familiaris Kd = 1.259 nM 8.9 Evaluated for contraction of dog saphenous vein 1447738
Thromboxane-A synthase IC50 = 2.0 nM 8.7 In vitro inhibition of thromboxane synthase -
Thromboxane-A synthase IC50 = 2.0 nM 8.7 The compound was tested in vitro for its inhibitory activity against thromboxane... 1447737
Thromboxane-A synthase IC50 = 2.0 nM 8.7 In vitro inhibition against thromboxane synthase -
Thromboxane-A synthase IC50 = 2.0 nM 8.7 In vitro inhibition of thromboxane synthetase in microsomal platelet preparation 8423593
Thromboxane-A synthase IC50 = 4.0 nM 8.4 Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. 8289199
Thromboxane A2 receptor IC50 = 6.0 nM 8.22 Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PG... 8289199
Thromboxane-A synthase IC50 = 6.0 nM 8.22 Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. 8289199
Thromboxane A2 receptor IC50 = 18.0 nM 7.75 In vitro thromboxane receptor antagonist activity was determined by inhibition o... -
Thromboxane A2 receptor IC50 = 18.0 nM 7.75 In vitro thromboxane receptor antagonist against U-46619 induced aggregation of ... -
Homo sapiens IC50 = 19.0 nM 7.72 Inhibition of U 46619-induced Aggregation of human Washed platelets 8423593
Homo sapiens IC50 = 19.0 nM 7.72 In vitro inhibition of U 46619 induced aggregation of washed platelets 1447738
Homo sapiens IC50 = 19.0 nM 7.72 The compound was tested in vitro for its inhibitory activity against U 46619-ind... 1447737
Thromboxane-A synthase IC50 = 20.0 nM 7.7 In vitro inhibition of Thromboxane A2 synthase 1447738
Homo sapiens IC50 = 390.0 nM 6.41 Evaluated in vitro for the inhibition of U 46619 induced aggregation of platelet... 1447738
Homo sapiens IC50 = 390.0 nM 6.41 The compound was tested in vitro for its inhibitory activity against U 46619-ind... 1447737
Homo sapiens EC50 = 5800.0 nM 5.24 Inhibition of collagen-induced platelet aggregation in human platelet-rich plasm... 8289199

Literature References

PubMed DOI Target Context # Activities
1447738 10.1021/jm00101a015 Cavia porcellus 3
8423593 10.1021/jm00054a003 Homo sapiens 2
1447737 10.1021/jm00101a014 Homo sapiens 2
8289199 10.1021/jm00027a004 Thromboxane-A synthase 2
- 10.1016/S0960-894X(01)80104-9 Thromboxane A2 receptor 2
1447738 10.1021/jm00101a015 Homo sapiens 2
1447737 10.1021/jm00101a014 Canis familiaris 1
- 10.1016/S0960-894X(01)80103-7 Thromboxane-A synthase 1
1447737 10.1021/jm00101a014 Thromboxane-A synthase 1
- 10.1016/S0960-894X(01)80104-9 Cavia porcellus 1
- 10.1016/S0960-894X(01)80104-9 Thromboxane-A synthase 1
1447738 10.1021/jm00101a015 Canis familiaris 1
1447738 10.1021/jm00101a015 Thromboxane-A synthase 1
8289199 10.1021/jm00027a004 Homo sapiens 1
8289199 10.1021/jm00027a004 Thromboxane A2 receptor 1
8423593 10.1021/jm00054a003 Cavia porcellus 1
8423593 10.1021/jm00054a003 Thromboxane-A synthase 1
- 10.1016/S0960-894X(01)80103-7 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine