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Compound Detail

CHEMBL1790020

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CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1.[Cl-].[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790020
Phase Preclinical
Structure Type MOL
InChI Key TVZVDLJIVDEYOJ-UHFFFAOYSA-L
Parent Compound CHEMBL1852770
Active Moiety CHEMBL1852770
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1102.6
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C74H87Cl2N9
MW 1173.48

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.92 7.86 12.0 2
COLO 205
CHEMBL614561
 IC50 7.89 7.89 13.0 1
MCF7
CHEMBL387
 IC50 7.85 7.85 14.0 1
DU-145
CHEMBL613508
 IC50 7.82 7.82 15.0 1
T47D
CHEMBL614361
 IC50 7.8 7.8 16.0 1
HCT-116
CHEMBL394
 IC50 7.52 7.495 30.0 2
A498
CHEMBL614516
 IC50 7.24 7.24 57.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 10.0 nM 8.0 Inhibition of Cyclin-dependent kinase 2-cyclin E 15537345
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Inhibitory concentration against human breast cell line MDA MB468 was determined 15537345
COLO 205 IC50 = 13.0 nM 7.89 Inhibitory concentration against human colon cell line COLO 205 was determined 15537345
MCF7 IC50 = 14.0 nM 7.85 Inhibitory concentration against human breast cell line MCF-7 was determined 15537345
DU-145 IC50 = 15.0 nM 7.82 Inhibitory concentration against human prostate cell line DU145 was determined 15537345
T47D IC50 = 16.0 nM 7.8 Inhibitory concentration against human breast cell line T47D was determined 15537345
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 Inhibitory concentration against NCI H460 cell line was determined 15537345
HCT-116 IC50 = 30.0 nM 7.52 Inhibition of human colon carcinoma cell (HCT116) proliferation 15537345
HCT-116 IC50 = 34.0 nM 7.47 Inhibitory concentration against human colon cell line HCT116 was determined 15537345
A498 IC50 = 57.0 nM 7.24 Inhibitory concentration against human kidney cell line A498 was determined 15537345
Cyclin-dependent kinase 1/cyclin B IC50 = 100.0 nM 7.0 Inhibition of Cyclin-dependent kinase 1-cyclin B 15537345
Cyclin-dependent kinase 4/cyclin D1 IC50 = 590.0 nM 6.23 Inhibition of Cyclin-dependent kinase 4-cyclin D1 15537345

Literature References

PubMed DOI Target Context # Activities
15537345 10.1021/jm020455u HCT-116 2
15537345 10.1021/jm020455u NON-PROTEIN TARGET 2
15537345 10.1021/jm020455u Cyclin-dependent kinase 4/cyclin D1 1
15537345 10.1021/jm020455u T47D 1
15537345 10.1021/jm020455u MCF7 1
15537345 10.1021/jm020455u DU-145 1
15537345 10.1021/jm020455u COLO 205 1
15537345 10.1021/jm020455u Cyclin-dependent kinase 2/cyclin E 1
15537345 10.1021/jm020455u Cyclin-dependent kinase 1/cyclin B 1
15537345 10.1021/jm020455u No relevant target 1
15537345 10.1021/jm020455u A498 1

Data from ChEMBL 36 via Core Engine