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Compound Detail

CHEMBL4062723

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FC(F)(F)c1cc(Br)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062723
Phase Preclinical
Structure Type MOL
InChI Key NVKSPLMJOBBCPQ-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

475.3
MW (Da)
2.39
ALogP
8
HBA
0
HBD
76.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18BrF3N6O2
MW 475.27
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 5.52
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2058
CHEMBL613503
 IC50 5.52 5.52 3033.0 1
SK-OV-3
CHEMBL614925
 IC50 5.44 5.44 3654.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2058 IC50 = 3033.0 nM 5.52 Antiproliferative activity against human A2058 cells after 48 hrs by sulforhodam... 28829592
SK-OV-3 IC50 = 3654.0 nM 5.44 Antiproliferative activity against human SKOV3 cells after 48 hrs by sulforhodam... 28829592

Literature References

PubMed DOI Target Context # Activities
28829592 10.1021/acs.jmedchem.7b00930 Serine/threonine-protein kinase mTOR 2
28829592 10.1021/acs.jmedchem.7b00930 SK-OV-3 1
28829592 10.1021/acs.jmedchem.7b00930 A2058 1
28829592 10.1021/acs.jmedchem.7b00930 PI3-kinase p110-alpha/p85-alpha 1
28829592 10.1021/acs.jmedchem.7b00930 Unchecked 1

Data from ChEMBL 36 via Core Engine