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Compound Detail

CHEMBL146037

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CN(C)CCN1C(=O)c2c(Cl)ccc3cc4ccccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146037
Phase Preclinical
Structure Type MOL
InChI Key NNUJEKLXNGFWFO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
3.80
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.53
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 C20H17ClN2O2
MW 352.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 14 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.17 8.165 6.8 2
L1210
CHEMBL386
 IC50 8.0 7.91 10.0 2
A549
CHEMBL392
 IC50 7.92 7.92 12.0 1
MCF7
CHEMBL387
 IC50 7.3 7.16 50.0 4
OVCAR-3
CHEMBL614213
 IC50 6.75 6.75 180.0 1
WiDr
CHEMBL614647
 IC50 6.72 6.72 190.0 1
UACC-375
CHEMBL614127
 IC50 6.48 6.48 332.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.75 nM 8.17 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.89 nM 8.16 Cytotoxicity against human melanoma cells -
L1210 IC50 = 10.0 nM 8.0 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
A549 IC50 = 12.0 nM 7.92 Activity against A549 cancer cell line. 8960558
L1210 IC50 = 15.0 nM 7.82 Compound was tested for antitumor activity against Murine leukemia cell line (L1... 8960558
MCF7 IC50 = 50.0 nM 7.3 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 60.0 nM 7.22 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
MCF7 IC50 = 85.0 nM 7.07 Compound was tested for antitumor activity against Human mammary carcinoma Doxor... 8960558
MCF7 IC50 = 90.0 nM 7.05 Compound was tested for antitumor activity against The compound tested for activ... 8960558
OVCAR-3 IC50 = 180.0 nM 6.75 Compound was tested for antitumor activity against. Human ovarian (OVCAR-3) cell... 8960558
WiDr IC50 = 190.0 nM 6.72 Compound was tested for antitumor activity against The compound tested for activ... 8960558
UACC-375 IC50 = 332.0 nM 6.48 Antitumor activity against human melanoma UACC375 cell line. 8960558

Literature References

PubMed DOI Target Context # Activities
8960558 10.1021/jm960623g MCF7 4
- 10.1007/s00044-013-0554-z NON-PROTEIN TARGET 4
8960558 10.1021/jm960623g L1210 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 WiDr 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine