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Compound Detail

CHEMBL595935

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CON(C)c1nc(N(C)O)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595935
Phase Preclinical
Structure Type MOL
InChI Key GFLUEFCBLKORIO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
-0.47
ALogP
9
HBA
1
HBD
87.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H18N6O3
MW 270.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 40000.0 nM 4.4 Cytotoxicity against human MDA-MB-231 cells after 96 hrs by MTT assay 20005708

Literature References

PubMed DOI Target Context # Activities
20005708 10.1016/j.bmcl.2009.11.130 MDA-MB-231 1
20005708 10.1016/j.bmcl.2009.11.130 MIA PaCa-2 1
20005708 10.1016/j.bmcl.2009.11.130 ADMET 1

Data from ChEMBL 36 via Core Engine