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Compound Detail

CHEMBL104820

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CN(C)CCN1C(=O)c2cccc3c2c(cc2c(N)cccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104820
Phase Preclinical
Structure Type MOL
InChI Key MHUGEHQTARFYKA-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
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 -0.52

Activity Summary

IC50 10 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.27 7.27 54.0 2
Unchecked
CHEMBL612545
 IC50 6.55 6.55 280.0 1
WiDr
CHEMBL614647
 IC50 6.55 6.415 280.0 2
OVCAR-3
CHEMBL614213
 IC50 6.27 6.27 541.0 1
MCF7
CHEMBL387
 IC50 6.26 6.25 550.0 3
UACC-375
CHEMBL614127
 IC50 5.96 5.96 1083.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 54.0 nM 7.27 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
L1210 IC50 = 54.0 nM 7.27 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
WiDr IC50 = 280.0 nM 6.55 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 280.0 nM 6.55 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 525.0 nM 6.28 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
OVCAR-3 IC50 = 541.0 nM 6.27 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214
MCF7 IC50 = 550.0 nM 6.26 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 550.0 nM 6.26 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
MCF7 IC50 = 590.0 nM 6.23 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
UACC-375 IC50 = 1083.0 nM 5.96 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214

Literature References

PubMed DOI Target Context # Activities
10956214 10.1021/jm9905817 MCF7 3
10956214 10.1021/jm9905817 L1210 2
10956214 10.1021/jm9905817 WiDr 2
10956214 10.1021/jm9905817 UACC-375 1
10956214 10.1021/jm9905817 OVCAR-3 1
10956214 10.1021/jm9905817 Unchecked 1

Data from ChEMBL 36 via Core Engine