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Compound Detail

CHEMBL1088129

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Cc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(OC(F)(F)F)cc31)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088129
Phase Preclinical
Structure Type MOL
InChI Key WKOMHVHDOKWBEX-BXUILLGGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

375.3
MW (Da)
3.86
ALogP
5
HBA
3
HBD
83.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12F3N3O3
MW 375.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.14 5.14 7310.0 1
KB
CHEMBL398
 IC50 5.09 5.09 8130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7310.0 nM 5.14 Antiproliferative activity against human MCF7 cells after 3 days by SRB assay 20361800
KB IC50 = 8130.0 nM 5.09 Antiproliferative activity against human KB cells after 3 days by SRB assay 20361800

Literature References

PubMed DOI Target Context # Activities
20361800 10.1021/jm100080z Cyclin-dependent kinase 2/cyclin E1 1
20361800 10.1021/jm100080z A549 1
20361800 10.1021/jm100080z HT-1080 1
20361800 10.1021/jm100080z NON-PROTEIN TARGET 1
20361800 10.1021/jm100080z K562 1
20361800 10.1021/jm100080z SNU-638 1
20361800 10.1021/jm100080z KB 1
20361800 10.1021/jm100080z MCF7 1

Data from ChEMBL 36 via Core Engine