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Compound Detail

CHEMBL477049

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O=C1/C(=C/c2ccccc2Cl)CC/C1=C\c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477049
Phase Preclinical
Structure Type MOL
InChI Key RHVDVNSBPYATIJ-JOBJLJCHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
5.82
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14Cl2O
MW 329.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.06 4.06 87200.0 1
HL-60
CHEMBL383
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 87200.0 nM 4.06 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19243951
HL-60 IC50 = 96000.0 nM 4.02 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 19243951

Literature References

PubMed DOI Target Context # Activities
19243951 10.1016/j.bmc.2008.10.044 KB 1
19243951 10.1016/j.bmc.2008.10.044 HL-60 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1

Data from ChEMBL 36 via Core Engine