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Compound Detail

CHEMBL107059

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O=C1/C(=C/c2ccccc2Cl)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107059
Phase Preclinical
Structure Type MOL
InChI Key IDQSBDUGYFUQFD-JLHYYAGUSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

254.7
MW (Da)
4.16
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.70
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 C16H11ClO
MW 254.72
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.58 4.58 26500.0 1
CCRF-CEM
CHEMBL382
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 26500.0 nM 4.58 Inhibitory activity against Murine P388 cells 12086496
CCRF-CEM IC50 = 57000.0 nM 4.24 Inhibitory concentration against CEM T-lymphocytes 12086496

Literature References

PubMed DOI Target Context # Activities
12086496 10.1021/jm010559p P388 1
12086496 10.1021/jm010559p L1210 1
12086496 10.1021/jm010559p NON-PROTEIN TARGET 1
12086496 10.1021/jm010559p CCRF-CEM 1
28646757 10.1016/j.ejmech.2017.06.018 HT-29 1

Data from ChEMBL 36 via Core Engine