| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3322502
Max Phase: Preclinical
Molecular Formula: C23H20N2O6S
Molecular Weight: 452.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
Standard InChI: InChI=1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29)
Standard InChI Key: POLJNARIJSROOS-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-4 418 Activities
Lysophosphatidic acid receptor Edg-2 779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysophosphatidic acid receptor Edg-7 471 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysophosphatidic acid receptor 5 213 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U2OS 164939 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast 163371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase ABL 18331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase Aurora-A 10240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peregrin 2217 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 2 9050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Casein kinase I delta 4546 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast growth factor receptor 3 7811 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycogen synthase kinase-3 beta 11785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP kinase ERK2 25055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Transcription intermediary factor 1-alpha 2087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
C5a anaphylatoxin chemotactic receptor 2677 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Apelin receptor 3301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G-protein coupled receptor 120 2999 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
G-protein coupled receptor 35 2643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-2a adrenergic receptor 9450 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucose-dependent insulinotropic receptor 4762 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-2 adrenergic receptor 11824 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lipoxin A4 receptor 3472 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
C-X3-C chemokine receptor 1 1686 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Type-1 angiotensin II receptor 5176 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sphingosine 1-phosphate receptor Edg-1 5806 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adhesion G-protein coupled receptor F1 1591 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Lysophosphatidic acid receptor 4 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MEF 1005 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
B103 cell line 42 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 452.49 | Molecular Weight (Monoisotopic): 452.1042 | AlogP: 2.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.85 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.17 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: -0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.05 |
References
| 1. Patil R, Fells JI, Szabó E, Lim KG, Norman DD, Balogh A, Patil S, Strobos J, Miller DD, Tigyi GJ.. (2014) Design and synthesis of sulfamoyl benzoic acid analogues with subnanomolar agonist activity specific to the LPA2 receptor., 57 (16): [PMID:25100502] [10.1021/jm5007116] |
| 2. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte), [10.6019/CHEMBL5058564] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) GPCR results for EUbOPEN Chemogenomics Library 3, [10.6019/CHEMBL5209801] |
Source
Source(2):