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Compound Detail

CHEMBL44308

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CN(C)C1=CC(=O)c2c(O)cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44308
Phase Preclinical
Structure Type MOL
InChI Key XJRCOSNBWVFEFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
1.22
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11NO3
MW 217.22
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.49

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1
Platelet
CHEMBL4296519
 IC50 4.8 4.8 15980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1600.0 nM 5.8 In vitro antimalarial activity against human malaria parasite, P falciparum (Vie... 2033589
Platelet IC50 = 15980.0 nM 4.8 Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... 38381886

Literature References

PubMed DOI Target Context # Activities
2558164 10.1021/np50065a012 Raji 4
2558164 10.1021/np50065a012 Unchecked 4
38381886 10.1021/acs.jmedchem.3c02107 Protein disulfide-isomerase 2
38381886 10.1021/acs.jmedchem.3c02107 Platelet 2
2033589 10.1021/jm00109a016 Unchecked 1
20304655 10.1016/j.bmc.2010.02.032 A2780 1
20304655 10.1016/j.bmc.2010.02.032 HBL-100 1
20304655 10.1016/j.bmc.2010.02.032 HeLa 1
20304655 10.1016/j.bmc.2010.02.032 SW1573 1
20304655 10.1016/j.bmc.2010.02.032 T47D 1
20304655 10.1016/j.bmc.2010.02.032 WiDr 1
38381886 10.1021/acs.jmedchem.3c02107 A549 1
38381886 10.1021/acs.jmedchem.3c02107 MDA-MB-231 1
38381886 10.1021/acs.jmedchem.3c02107 U-87 MG 1
38381886 10.1021/acs.jmedchem.3c02107 RPMI-8226 1
38381886 10.1021/acs.jmedchem.3c02107 EA.hy 926 1

Data from ChEMBL 36 via Core Engine