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Compound Detail

CHEMBL281870

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COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281870
Phase Preclinical
Structure Type MOL
InChI Key QYTJDCMWDKBJFO-NTCAYCPXSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.91
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O2
MW 264.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.29

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.05 5.05 8840.0 1
MOLT-4
CHEMBL614177
 IC50 5.03 5.03 9410.0 1
P388
CHEMBL389
 IC50 4.66 4.66 22100.0 1
L1210
CHEMBL386
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 8840.0 nM 5.05 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 9410.0 nM 5.03 Inhibitory activity was tested against Molt4/C8 cells 10212121
P388 IC50 = 22100.0 nM 4.66 Inhibitory activity was tested against P388 cells 10212121
L1210 IC50 = 44000.0 nM 4.36 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
34743062 10.1016/j.ejmech.2021.113964 A-431 1
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