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Compound Detail

CHEMBL3094221

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N#C/N=C(\NCCCCC[C@@H](Cc1ccccc1)C(=O)NOC1CCCCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094221
Phase Preclinical
Structure Type MOL
InChI Key GBUFIRFNSCTGLY-QHCPKHFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.72
ALogP
5
HBA
3
HBD
111.4
PSA (Ų)
0.13
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N6O2
MW 476.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.49 9.49 0.3 1
MCF7
CHEMBL387
 IC50 8.28 8.28 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.32 nM 9.49 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 5.3 nM 8.28 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 Plasma 1
24164086 10.1021/jm4009949 MCF7 1
24164086 10.1021/jm4009949 A2780 1

Data from ChEMBL 36 via Core Engine