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Compound Detail

CHEMBL40716

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CN(C)CCN1C(=O)c2cccc3c(N)c4ccccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40716
Phase Preclinical
Structure Type MOL
InChI Key BVJYKGQPRKCYMA-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.73
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.45
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 C20H19N3O2
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 12 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.27 8.22 5.4 2
A549
CHEMBL392
 IC50 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 IC50 7.97 7.97 10.8 1
OVCAR-3
CHEMBL614213
 IC50 7.92 7.92 12.0 1
Tumor cell line
CHEMBL614310
 IC50 7.85 7.85 14.0 1
UACC-375
CHEMBL614127
 IC50 7.82 7.82 15.0 1
WiDr
CHEMBL614647
 IC50 7.75 7.375 18.0 2
MCF7
CHEMBL387
 IC50 7.7 7.3167 20.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 5.4 nM 8.27 Inhibitory activity against sensitive L1210 cell lines 8648600
L1210 IC50 = 6.8 nM 8.17 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
A549 IC50 = 7.0 nM 8.15 Tested against A549 lung carcinoma in the sulforhodamine B assay. 8648600
Unchecked IC50 = 10.8 nM 7.97 An average for IC50 values in the two solid tumor cell lines and sensitive L1210... 8648600
OVCAR-3 IC50 = 12.0 nM 7.92 Inhibitory activity against OVCAR-3 cell line 8648600
Tumor cell line IC50 = 14.0 nM 7.85 An average for IC50 values in the two solid tumor cell lines. 8648600
UACC-375 IC50 = 15.0 nM 7.82 Inhibitory activity against AUC375 cell line 8648600
WiDr IC50 = 18.0 nM 7.75 Tested against WiDr colon (sensitive) in the sulforhodamine B assay. 8648600
MCF7 IC50 = 20.0 nM 7.7 Tested against MXF7 breast carcinoma (sensitive) cell line in the sulforhodamine... 8648600
MCF7 IC50 = 71.0 nM 7.15 Tested against MXF7 breast carcinoma (doxorubicin resistant) cell line in the su... 8648600
MCF7 IC50 = 80.0 nM 7.1 Tested against MXF7 breast carcinoma (mitoxantrone resistant)cell line in the su... 8648600
WiDr IC50 = 100.0 nM 7.0 Compound tested against WiDr colon carcinoma (resistant) in the sulforhodamine B... 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