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Compound Detail

CHEMBL343852

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CN(C)CCNc1ccc2cc3ccccc3c3c2c1C(=O)N(CCN(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343852
Phase Preclinical
Structure Type MOL
InChI Key AAQXIJATYSGBKH-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.12
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O2
MW 404.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.66

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 8.2 6.2 2
A549
CHEMBL392
 IC50 7.11 7.11 78.0 1
MCF7
CHEMBL387
 IC50 6.72 6.5467 190.0 3
L1210
CHEMBL386
 IC50 6.68 6.645 210.0 2
UACC-375
CHEMBL614127
 IC50 6.41 6.41 390.0 1
WiDr
CHEMBL614647
 IC50 6.4 6.285 400.0 2
OVCAR-3
CHEMBL614213
 IC50 6.15 6.15 715.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.24 nM 8.21 Cytotoxicity against human Ovarian cancer cells -
NON-PROTEIN TARGET IC50 = 6.53 nM 8.19 Cytotoxicity against human melanoma cells -
A549 IC50 = 78.0 nM 7.11 Activity against A549 cancer cell line. 8960558
MCF7 IC50 = 190.0 nM 6.72 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
L1210 IC50 = 210.0 nM 6.68 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
MCF7 IC50 = 230.0 nM 6.64 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
L1210 IC50 = 245.0 nM 6.61 Antitumor activity against murine leukemia L1210 cell line. 8960558
UACC-375 IC50 = 390.0 nM 6.41 Antitumor activity against human melanoma UACC375 cell line. 8960558
WiDr IC50 = 400.0 nM 6.4 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
MCF7 IC50 = 530.0 nM 6.28 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 680.0 nM 6.17 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 715.0 nM 6.15 Antitumor activity against human ovarian OVCAR-3 cell lines. 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