Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL227262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1CCc1cn(Cc2ccccc2)c2nc(N)nc(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227262
Phase Preclinical
Structure Type MOL
InChI Key LGVLIOOAXOBQHJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.16
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O
MW 372.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 7 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.64 5.64 2300.0 2
ADMET
CHEMBL612558
 IC50 5.6 5.6 2500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.575 2600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2300.0 nM 5.64 Cytotoxicity against human MCF7 cells after 48 hrs by SRB binding assay 17567121
MCF7 IC50 = 2300.0 nM 5.64 Cytotoxic activity against drug-sensitive Pgp-, MRP1-deficient human MCF7 cells ... 21680190
ADMET IC50 = 2500.0 nM 5.6 Cytotoxicity against human T24 cells after 48 hrs by SRB binding assay 17567121
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Cytotoxicity against MRP1 overexpressing human MCF7/VP cells after 48 hrs by SRB... 17567121
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Cytotoxic activity against Pgp-deficient human MCF7/VP cells expressing MRP1 aft... 21680190
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against Pgp overexpressing human NCI/ADR cells after 48 hrs by SRB ... 17567121
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxic activity against drug-resistant MDR1-deficient human NCI/ADR cells exp... 21680190

Literature References

PubMed DOI Target Context # Activities
21680190 10.1016/j.bmc.2011.05.030 MCF7 3
17567121 10.1021/jm070194u NON-PROTEIN TARGET 2
21680190 10.1016/j.bmc.2011.05.030 Unchecked 2
21680190 10.1016/j.bmc.2011.05.030 NON-PROTEIN TARGET 2
17567121 10.1021/jm070194u ADMET 1
17567121 10.1021/jm070194u MCF7 1
17567121 10.1021/jm070194u Unchecked 1
21680190 10.1016/j.bmc.2011.05.030 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine