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Compound Detail

CHEMBL344310

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CN(C)CCN1C(=O)c2cccc3cc4c(Cl)cccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344310
Phase Preclinical
Structure Type MOL
InChI Key KUXZEBZXIKQOOK-UHFFFAOYSA-N
7
Targets
13
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 -0.77

Activity Summary

IC50 13 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 8.14 7.1 2
L1210
CHEMBL386
 IC50 7.75 7.75 18.0 1
MCF7
CHEMBL387
 IC50 7.72 7.3467 19.0 3
WiDr
CHEMBL614647
 IC50 7.7 7.33 20.0 2
A549
CHEMBL392
 IC50 7.66 7.66 22.0 1
OVCAR-3
CHEMBL614213
 IC50 7.41 7.41 39.0 1
UACC-375
CHEMBL614127
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7.11 nM 8.15 Cytotoxicity against human melanoma cells -
NON-PROTEIN TARGET IC50 = 7.41 nM 8.13 Cytotoxicity against human Ovarian cancer cells -
L1210 IC50 = 18.0 nM 7.75 Antitumor activity against murine leukemia L1210 cell line. 8960558
MCF7 IC50 = 19.0 nM 7.72 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
WiDr IC50 = 20.0 nM 7.7 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
A549 IC50 = 22.0 nM 7.66 Activity against A549 cancer cell line. 8960558
OVCAR-3 IC50 = 39.0 nM 7.41 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558
MCF7 IC50 = 60.0 nM 7.22 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
UACC-375 IC50 = 77.0 nM 7.11 Antitumor activity against human melanoma UACC375 cell line. 8960558
MCF7 IC50 = 80.0 nM 7.1 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 110.0 nM 6.96 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr 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 WiDr 2
8960558 10.1021/jm960623g UACC-375 1
8960558 10.1021/jm960623g OVCAR-3 1
8960558 10.1021/jm960623g L1210 1
8960558 10.1021/jm960623g Rattus norvegicus 1
8960558 10.1021/jm960623g ADMET 1
8960558 10.1021/jm960623g A549 1

Data from ChEMBL 36 via Core Engine