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Compound Detail

CHEMBL356797

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CNCCN1C(=O)c2cccc3cc4ccc(Cl)cc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356797
Phase Preclinical
Structure Type MOL
InChI Key XMASRRMNTPCUIG-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
3.46
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.59
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 C19H15ClN2O2
MW 338.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.24 8.04 5.8 2
A549
CHEMBL392
 IC50 7.51 7.51 31.0 1
MCF7
CHEMBL387
 IC50 7.38 7.33 42.0 3
UACC-375
CHEMBL614127
 IC50 7.36 7.36 44.0 1
WiDr
CHEMBL614647
 IC50 7.29 7.24 51.0 2
OVCAR-3
CHEMBL614213
 IC50 6.99 6.99 102.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 5.8 nM 8.24 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
L1210 IC50 = 14.6 nM 7.84 Antitumor activity against murine leukemia L1210 cell line. 8960558
A549 IC50 = 31.0 nM 7.51 Activity against A549 cancer cell line. 8960558
MCF7 IC50 = 42.0 nM 7.38 Antitumor activity against human mammary carcinoma mitoxantrone-resistant MXF7 b... 8960558
UACC-375 IC50 = 44.0 nM 7.36 Antitumor activity against human melanoma UACC375 cell line. 8960558
MCF7 IC50 = 49.0 nM 7.31 Antitumor activity against human mammary carcinoma sensitive MXF7 breast cell li... 8960558
MCF7 IC50 = 50.0 nM 7.3 Antitumor activity against human mammary carcinoma doxorubicin-resistant MXF7 br... 8960558
WiDr IC50 = 51.0 nM 7.29 Activity against human colon carcinoma sensitive WiDr cell line. 8960558
WiDr IC50 = 64.0 nM 7.19 Activity against human colon carcinoma multi drug resistant (MDR)-WiDr cell line... 8960558
OVCAR-3 IC50 = 102.0 nM 6.99 Antitumor activity against human ovarian OVCAR-3 cell lines. 8960558

Literature References

PubMed DOI Target Context # Activities
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