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Compound Detail

CHEMBL30024

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O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30024
Phase Preclinical
Structure Type MOL
InChI Key WHUIENZXNGAHQI-GKZDNZBASA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
5.26
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.62
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 C22H23ClO5
MW 402.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.98

Activity Summary

Kd 11 meas. best 9.4
IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 Kd 9.4 8.95 0.4 2
Oryctolagus cuniculus
CHEMBL374
 Kd 8.6 8.6 2.5 1
Homo sapiens
CHEMBL372
 Kd 8.5 8.33 3.2 2
Homo sapiens
CHEMBL372
 IC50 7.89 7.89 13.0 2
Rattus norvegicus
CHEMBL376
 Kd 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor Kd = 0.3981 nM 9.4 Antagonistic activity against TP-receptor by inhibition of U 46619-induced contr... -
Oryctolagus cuniculus Kd = 2.512 nM 8.6 Compound was tested for inhibition of U-46,619 induced contraction of isolated r... 9871769
Homo sapiens Kd = 3.162 nM 8.5 Antagonistic activity against human platelet aggregation induced by U-46,619. 7752186
Thromboxane A2 receptor Kd = 3.162 nM 8.5 Thromboxane (TXA2) receptor antagonist activity using human platelet -
Homo sapiens Kd = 6.918 nM 8.16 In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. 7861416
Homo sapiens IC50 = 13.0 nM 7.89 Compound was evaluated for anti-platelet activity by measuring its inhibitory ef... -
Homo sapiens IC50 = 13.0 nM 7.89 Compound was tested for inhibition of U-46,619 induced aggregation of human plat... 9871769
Rattus norvegicus Kd = 100.0 nM 7.0 Compound at an oral dose of 10 mg/Kg was tested ex vivo in rat after 5 hr agains... 7752186

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 7
7752186 10.1021/jm00010a005 Rattus norvegicus 3
7752186 10.1021/jm00010a005 Canis familiaris 3
- 10.1016/0960-894X(96)00004-2 Thromboxane-A synthase 3
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/0960-894X(96)00004-2 Canis familiaris 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2

Data from ChEMBL 36 via Core Engine