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Compound Detail

CHEMBL149184

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CN(C)CCN1C(=O)c2cccc3cc4ccc(I)cc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149184
Phase Preclinical
Structure Type MOL
InChI Key MLEXXHFNLOUINT-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
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 -0.85

Activity Summary

IC50 14 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.21 8.19 6.2 2
A549
CHEMBL392
 IC50 7.51 7.51 31.0 1
WiDr
CHEMBL614647
 IC50 7.4 7.145 40.0 2
MCF7
CHEMBL387
 IC50 7.38 7.3067 42.0 3
L1210
CHEMBL386
 IC50 7.28 6.895 52.0 2
OVCAR-3
CHEMBL614213
 IC50 6.75 6.75 176.0 1
UACC-375
CHEMBL614127
 IC50 6.21 6.21 624.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.2 nM 8.21 Cytotoxicity against human melanoma cells -
NON-PROTEIN TARGET IC50 = 6.75 nM 8.17 Cytotoxicity against human Ovarian cancer cells -
A549 IC50 = 31.0 nM 7.51 Activity against A549 cancer cell line. 8960558
WiDr IC50 = 40.0 nM 7.4 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 42.0 nM 7.38 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 49.0 nM 7.31 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
L1210 IC50 = 52.0 nM 7.28 Antitumor activity against murine leukemia L1210 cell line. 8960558
MCF7 IC50 = 59.0 nM 7.23 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 130.0 nM 6.89 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 176.0 nM 6.75 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
L1210 IC50 = 312.0 nM 6.51 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
UACC-375 IC50 = 624.0 nM 6.21 Antitumor activity against human melanoma UACC375 cell line. 8960558

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g MCF7 3
8960558 10.1021/jm960623g L1210 2
8960558 10.1021/jm960623g WiDr 2
8960558 10.1021/jm960623g UACC-375 1
8960558 10.1021/jm960623g OVCAR-3 1
8960558 10.1021/jm960623g Rattus norvegicus 1
8960558 10.1021/jm960623g Unchecked 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine