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Compound Detail

CHEMBL4083096

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Cc1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083096
Phase Preclinical
Structure Type MOL
InChI Key MFTQEHAZGRBIEK-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.97
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.50
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 C24H25N7O2
MW 443.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.68 5.68 2100.0 1
A-375
CHEMBL613859
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 28235701
A-375 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human A375 cells after 72 hrs by SRB assay 28235701

Literature References

PubMed DOI Target Context # Activities
28235701 10.1016/j.ejmech.2017.02.015 A549 1
28235701 10.1016/j.ejmech.2017.02.015 A-375 1
28235701 10.1016/j.ejmech.2017.02.015 MCF7 1
28235701 10.1016/j.ejmech.2017.02.015 Unchecked 1
28235701 10.1016/j.ejmech.2017.02.015 NCI-H460 1
28235701 10.1016/j.ejmech.2017.02.015 HEK293 1
28235701 10.1016/j.ejmech.2017.02.015 No relevant target 1

Data from ChEMBL 36 via Core Engine