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Compound Detail

CHEMBL338528

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O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=C2\CCCCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338528
Phase Preclinical
Structure Type MOL
InChI Key VRLAEWGWDYSYDC-ZUJOODJSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
5.49
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClO3
MW 366.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.2 4.2 63400.0 1
L1210
CHEMBL386
 IC50 4.19 4.19 64300.0 1
MOLT-4
CHEMBL614177
 IC50 4.11 4.11 78600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 63400.0 nM 4.2 Concentration required to inhibit 50% of cell growth on CEM lymphocytes. 11052798
L1210 IC50 = 64300.0 nM 4.19 Concentration required to inhibit 50% of cell growth on murine L1210 cells. 11052798
MOLT-4 IC50 = 78600.0 nM 4.11 Concentration required to inhibit 50% of cell growth on human Molt 4/C8 cells. 11052798

Literature References

PubMed DOI Target Context # Activities
11052798 10.1021/jm000058o Unchecked 2
11052798 10.1021/jm000058o P388 1
11052798 10.1021/jm000058o L1210 1
11052798 10.1021/jm000058o MOLT-4 1
11052798 10.1021/jm000058o CCRF-CEM 1
11052798 10.1021/jm000058o Tumor cancer cell line 1
11052798 10.1021/jm000058o leukaemia cell line 1
11052798 10.1021/jm000058o Colon carcinoma cell 1

Data from ChEMBL 36 via Core Engine