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Compound Detail

CHEMBL1796216

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Nc1ccn(CCC2(N)OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796216
Phase Preclinical
Structure Type MOL
InChI Key PFHFMVUSVXBZTO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.07
ALogP
9
HBA
2
HBD
131.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O5
MW 448.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.17

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.5 4.5 31990.0 1
WI-38
CHEMBL614391
 IC50 4.05 4.05 88890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31990.0 nM 4.5 Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol... 21524828
WI-38 IC50 = 88890.0 nM 4.05 Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati... 21524828

Literature References

PubMed DOI Target Context # Activities
21524828 10.1016/j.ejmech.2011.03.066 WI-38 1
21524828 10.1016/j.ejmech.2011.03.066 MIA PaCa-2 1
21524828 10.1016/j.ejmech.2011.03.066 SW-620 1
21524828 10.1016/j.ejmech.2011.03.066 HepG2 1
21524828 10.1016/j.ejmech.2011.03.066 MCF7 1
21524828 10.1016/j.ejmech.2011.03.066 HeLa 1

Data from ChEMBL 36 via Core Engine