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Compound Detail

CHEMBL3330921

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O=C(CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1)Nc1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330921
Phase Preclinical
Structure Type MOL
InChI Key UCZZHPGSMVIVLC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
4.72
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24F3N7O
MW 531.54
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -2.03

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.72 4.72 19200.0 1
HeLa
CHEMBL399
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 19200.0 nM 4.72 Anticancer activity against human MGC803 cells assessed as inhibition of cell pr... 25086915
HeLa IC50 = 39000.0 nM 4.41 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 25086915

Literature References

PubMed DOI Target Context # Activities
25086915 10.1016/j.ejmech.2014.07.031 HeLa 1
25086915 10.1016/j.ejmech.2014.07.031 NON-PROTEIN TARGET 1
25086915 10.1016/j.ejmech.2014.07.031 MGC-803 1
25086915 10.1016/j.ejmech.2014.07.031 MCF7 1

Data from ChEMBL 36 via Core Engine