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Compound Detail

CHEMBL1502851

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Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1502851
Phase Preclinical
Structure Type MOL
InChI Key MUKYIYYGYCUBRL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
3.85
ALogP
1
HBA
2
HBD
36.0
PSA (Ų)
0.65
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 C15H13NO
MW 223.28
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.28

Activity Summary

EC50 3 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 EC50 4.68 4.68 21000.0 1
Unchecked
CHEMBL612545
 EC50 4.54 4.52 29000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 EC50 = 21000.0 nM 4.68 Antiproliferative activity against human U251MG cells after 72 hrs by sulforhoda... 30568753
Unchecked EC50 = 29000.0 nM 4.54 Antiproliferative activity against human IN1528 cells after 72 hrs by sulforhoda... 30568753
Unchecked EC50 = 32000.0 nM 4.5 Antiproliferative activity against human IN1760 cells after 72 hrs by sulforhoda... 30568753

Literature References

PubMed DOI Target Context # Activities
30568753 10.1039/C8MD00436F Unchecked 3
30568753 10.1039/C8MD00436F U-87 MG 1
30568753 10.1039/C8MD00436F U-251 1

Data from ChEMBL 36 via Core Engine