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Compound Detail

CHEMBL399124

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2c3ccn2C)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399124
Phase Preclinical
Structure Type MOL
InChI Key UWEXMNTVVCCKMY-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
4.18
ALogP
6
HBA
1
HBD
82.4
PSA (Ų)
0.66
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 C21H18BrN3O3
MW 440.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

EC50 9 meas. best 8.7
IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.7 8.7 2.0 3
SNU-398
CHEMBL614454
 EC50 8.7 8.7 2.0 3
HCT-116
CHEMBL394
 EC50 8.52 8.52 3.0 3
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 2.0 nM 8.7 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
SNU-398 EC50 = 2.0 nM 8.7 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
T47D EC50 = 2.0 nM 8.7 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
SNU-398 EC50 = 2.0 nM 8.7 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161
T47D EC50 = 2.0 nM 8.7 Induction of apoptosis in human T47D cells assessed as caspase 3 activation by H... 18805007
SNU-398 EC50 = 2.0 nM 8.7 Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation by... 18805007
HCT-116 EC50 = 3.0 nM 8.52 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614
HCT-116 EC50 = 3.0 nM 8.52 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18077161
HCT-116 EC50 = 3.0 nM 8.52 Induction of apoptosis in human HCT 116 cells assessed as caspase 3 activation b... 18805007
Unchecked IC50 = 900.0 nM 6.05 Inhibition of tubulin polymerization 18197614

Literature References

PubMed DOI Target Context # Activities
18197614 10.1021/jm7010657 T47D 2
18197614 10.1021/jm7010657 HCT-116 2
18197614 10.1021/jm7010657 SNU-398 2
18197614 10.1021/jm7010657 Unchecked 1
18197614 10.1021/jm7010657 MCF7 1
18077161 10.1016/j.bmcl.2007.11.078 T47D 1
18077161 10.1016/j.bmcl.2007.11.078 HCT-116 1
18077161 10.1016/j.bmcl.2007.11.078 SNU-398 1
18805007 10.1016/j.bmcl.2008.09.011 T47D 1
18805007 10.1016/j.bmcl.2008.09.011 HCT-116 1
18805007 10.1016/j.bmcl.2008.09.011 SNU-398 1

Data from ChEMBL 36 via Core Engine