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Compound Detail

CHEMBL2334461

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O=C1C=C(NCc2ccccc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334461
Phase Preclinical
Structure Type MOL
InChI Key DCPOAJXJBIMQSU-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
2.74
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H13NO2
MW 263.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

IC50 4 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.15 4.15 70640.0 1
SNB-19
CHEMBL614164
 IC50 4.1 4.1 80020.0 1
HL-60
CHEMBL383
 IC50 4.06 4.06 86450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 70640.0 nM 4.15 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 34715305
SNB-19 IC50 = 80020.0 nM 4.1 Antiproliferative activity against human SNB-19 cells assessed as reduction in c... 34715305
HL-60 IC50 = 86450.0 nM 4.06 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 34715305

Literature References

PubMed DOI Target Context # Activities
23327468 10.1021/jm301485d HT-22 14
23327468 10.1021/jm301485d Mus musculus 4
23327468 10.1021/jm301485d Serine/threonine-protein phosphatase PGAM5, mitochondrial 1
23327468 10.1021/jm301485d Dynamin-1-like protein 1
23327468 10.1021/jm301485d Radical scavenging activity 1
23327468 10.1021/jm301485d ADMET 1
25084145 10.1016/j.ejmech.2014.06.070 Unchecked 1
33180495 10.1021/acs.jmedchem.0c00942 Unchecked 1
33180495 10.1021/acs.jmedchem.0c00942 HepG2 1
33180495 10.1021/acs.jmedchem.0c00942 SH-SY5Y 1
34715305 10.1016/j.bmcl.2021.128419 HCT-116 1
34715305 10.1016/j.bmcl.2021.128419 PC-3 1
34715305 10.1016/j.bmcl.2021.128419 HL-60 1
34715305 10.1016/j.bmcl.2021.128419 SNB-19 1

Data from ChEMBL 36 via Core Engine