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Compound Detail

CHEMBL1413199

DIPHENADIONE
🧪 Phase II
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🧪 Phase II
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1413199
Name DIPHENADIONE
Phase Phase II
Structure Type MOL
InChI Key JYGLAHSAISAEAL-UHFFFAOYSA-N

Known Names

Didandin Difenadiona Difenadione Diphacinone Diphenadione NCI-9138 NSC-9138 U-1363
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
8
Known Names
1
Indications

Molecular Properties

340.4
MW (Da)
4.08
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C23H16O3
MW 340.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.10

Indications

Thrombosis

ATC Classification

B01AA10
diphenadione
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTITHROMBOTIC AGENTS

Activity Summary

IC50 17 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.28 5.7711 530.7 9
RPMI-8226
CHEMBL614882
 IC50 4.9 4.9 12700.0 1
KG-1a
CHEMBL4296453
 IC50 4.67 4.67 21300.0 1
NCI-H929
CHEMBL4296391
 IC50 4.65 4.65 22200.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 27200.0 1
HL-60
CHEMBL383
 IC50 4.55 4.55 28310.0 1
SK-UT-1
CHEMBL2366316
 IC50 4.54 4.54 29200.0 1
WI-38
CHEMBL614391
 IC50 4.52 4.52 30100.0 1
PBMC
CHEMBL613107
 IC50 4.49 4.49 32500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 530.7 nM 6.28 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 536.1 nM 6.27 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 567.43 nM 6.25 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 621.11 nM 6.21 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 1326.16 nM 5.88 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 1593.2 nM 5.8 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 4006.8 nM 5.4 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 4484.5 nM 5.35 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
RPMI-8226 IC50 = 12700.0 nM 4.9 Cytotoxicity against human RPMI8226 cells assessed as reduction in cell viabilit... -
KG-1a IC50 = 21300.0 nM 4.67 Cytotoxicity against human KG1a cells assessed as reduction in cell viability in... -
NCI-H929 IC50 = 22200.0 nM 4.65 Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... -
MCF7 IC50 = 27200.0 nM 4.57 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... -
HL-60 IC50 = 28310.0 nM 4.55 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... -
SK-UT-1 IC50 = 29200.0 nM 4.54 Cytotoxicity against human SK-UT-1 cells assessed as reduction in cell viability... -
WI-38 IC50 = 30100.0 nM 4.52 Cytotoxicity against human WI38 cells assessed as reduction in cell viability in... -
Unchecked IC50 = 31700.0 nM 4.5 Cytotoxicity against human Flow 2000 cells assessed as reduction in cell viabili... -
PBMC IC50 = 32500.0 nM 4.49 Cytotoxicity against human PBMC cells assessed as reduction in cell viability in... -

Literature References

PubMed DOI Target Context # Activities
36345296 10.1016/j.cropro.2010.05.009 Cricetomys gambianus 9
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37468498 10.1038/s41467-023-40064-9 Amine oxidase [flavin-containing] A 1
37468498 10.1038/s41467-023-40064-9 Adenosine receptor A3 1
37468498 10.1038/s41467-023-40064-9 Prothrombin 1
37468498 10.1038/s41467-023-40064-9 D(3) dopamine receptor 1
37468498 10.1038/s41467-023-40064-9 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
37468498 10.1038/s41467-023-40064-9 Vascular endothelial growth factor receptor 2 1
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 1
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 1
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent serotonin transporter 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine