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Compound Detail

CHEMBL115002

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O=C1c2ccccc2C(=Cc2cc(Cl)cc(Cl)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115002
Phase Preclinical
Structure Type MOL
InChI Key VRPYPFAIAPTTDN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.2
MW (Da)
6.13
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12Cl2O
MW 351.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 6000.0 nM 5.22 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768

Literature References

PubMed DOI Target Context # Activities
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Tubulin 1

Data from ChEMBL 36 via Core Engine