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Compound Detail

CHEMBL3094226

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O=C1C(=O)C(Nc2ccncc2)C1NCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094226
Phase Preclinical
Structure Type MOL
InChI Key YYTKYXPQCPHWLH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
1.83
ALogP
9
HBA
2
HBD
113.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5O5
MW 523.63
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.17 9.17 0.7 1
MCF7
CHEMBL387
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.68 nM 9.17 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 23.0 nM 7.64 Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... 24164086

Literature References

PubMed DOI Target Context # Activities
24164086 10.1021/jm4009949 MCF7 1
24164086 10.1021/jm4009949 A2780 1

Data from ChEMBL 36 via Core Engine