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Compound Detail

CHEMBL30145

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COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30145
Phase Preclinical
Structure Type MOL
InChI Key VBOMEZWDBOXOKE-GXDHUFHOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.52
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.18

Activity Summary

IC50 3 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.49 4.49 32600.0 1
L1210
CHEMBL386
 IC50 4.34 4.34 45800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 32600.0 nM 4.49 Inhibitory activity was tested against CEM cells 10212121
L1210 IC50 = 45800.0 nM 4.34 Inhibitory activity was tested against L1210 cells 10212121

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
37666364 10.1016/j.bmcl.2023.129467 A549 2
37666364 10.1016/j.bmcl.2023.129467 MCF7 1
37666364 10.1016/j.bmcl.2023.129467 PANC-1 1

Data from ChEMBL 36 via Core Engine