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Compound Detail

CHEMBL3094219

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

Basic Information

ChEMBL ID CHEMBL3094219
Phase Preclinical
Structure Type MOL
InChI Key KUVBYSJJRVFHBL-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.50
ALogP
5
HBA
3
HBD
111.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N6O2
MW 400.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.1 10.1 0.1 1
MCF7
CHEMBL387
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.08 nM 10.1 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 1.0 nM 9.0 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