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Compound Detail

CHEMBL4202544

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O=C(NCc1cccnc1)Nc1ccc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202544
Phase Preclinical
Structure Type MOL
InChI Key LSJOESRXBUYLFU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
3.17
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O3
MW 459.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.66 7.66 22.0 1
COR-L23
CHEMBL613854
 IC50 7.04 7.04 92.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 22.0 nM 7.66 Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... 29275937
COR-L23 IC50 = 92.0 nM 7.04 Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... 29275937

Literature References

PubMed DOI Target Context # Activities
29275937 10.1016/j.bmcl.2017.12.037 A2780 1
29275937 10.1016/j.bmcl.2017.12.037 COR-L23 1
29275937 10.1016/j.bmcl.2017.12.037 No relevant target 1

Data from ChEMBL 36 via Core Engine