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Compound Detail

CHEMBL43931

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CN(C)CCN1C(=O)c2ccc(I)c3cc4ccccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43931
Phase Preclinical
Structure Type MOL
InChI Key ZRLALQAKNCPHQL-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.76
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17IN2O2
MW 444.27
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.0 7.8267 10.0 3
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1
WiDr
CHEMBL614647
 IC50 7.19 6.7 65.0 2
L1210
CHEMBL386
 IC50 6.38 6.38 416.0 2
Unchecked
CHEMBL612545
 IC50 6.38 6.38 416.0 1
UACC-375
CHEMBL614127
 IC50 6.38 6.38 416.0 1
OVCAR-3
CHEMBL614213
 IC50 6.38 6.38 416.0 1
Tumor cell line
CHEMBL614310
 IC50 6.38 6.38 416.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10.0 nM 8.0 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
A549 IC50 = 10.0 nM 8.0 Compound was tested against A549 lung carcinoma cell line in the sulforhodamine ... 8648600
MCF7 IC50 = 11.0 nM 7.96 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
MCF7 IC50 = 30.0 nM 7.52 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
WiDr IC50 = 65.0 nM 7.19 Compound was tested against WiDr colon (sensitive) cell line in the sulforhodami... 8648600
UACC-375 IC50 = 416.0 nM 6.38 Inhibitory activity against AUC375 cell line 8648600
OVCAR-3 IC50 = 416.0 nM 6.38 Inhibitory activity against OVCAR-3 cell line 8648600
Tumor cell line IC50 = 416.0 nM 6.38 An average for IC50 values in the two solid tumor cell lines. 8648600
L1210 IC50 = 416.0 nM 6.38 Inhibitory activity against sensitive L1210 cell lines 8648600
L1210 IC50 = 416.0 nM 6.38 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
Unchecked IC50 = 416.0 nM 6.38 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
WiDr IC50 = 620.0 nM 6.21 Compound tested against WiDr colon carcinoma (resistant)cell line in the sulforh... 8648600

Literature References

PubMed DOI Target Context # Activities
8648600 10.1021/jm950742g MCF7 3
8648600 10.1021/jm950742g L1210 2
8648600 10.1021/jm950742g WiDr 2
8648600 10.1021/jm950742g UACC-375 1
8648600 10.1021/jm950742g OVCAR-3 1
8648600 10.1021/jm950742g Tumor cell line 1
8648600 10.1021/jm950742g A549 1
8648600 10.1021/jm950742g Unchecked 1
8648600 10.1021/jm950742g Rattus norvegicus 1
8648600 10.1021/jm950742g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine