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Compound Detail

CHEMBL229110

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COc1cc(C2C(C#N)=C(N)Oc3c2ccc2[nH]ccc32)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229110
Phase Preclinical
Structure Type MOL
InChI Key ZQNNHAWSCLTIPN-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
4.17
ALogP
5
HBA
2
HBD
93.3
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 C20H16BrN3O3
MW 426.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

EC50 8 meas. best 8.3
IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 8.3 8.3 5.0 3
NCI-H1299
CHEMBL612255
 EC50 7.89 7.89 13.0 1
HCT-116
CHEMBL394
 EC50 7.85 7.85 14.0 2
SNU-398
CHEMBL614454
 EC50 7.82 7.82 15.0 2
Tubulin
CHEMBL2095182
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 5.0 nM 8.3 Apoptosis inducing activity in human T47D cells by caspase activation assay 17497765
T47D EC50 = 5.0 nM 8.3 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 18197614
T47D EC50 = 5.0 nM 8.3 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
NCI-H1299 EC50 = 13.0 nM 7.89 Apoptosis inducing activity in human H1299 cells by caspase activation assay 17497765
HCT-116 EC50 = 14.0 nM 7.85 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 18197614
HCT-116 EC50 = 14.0 nM 7.85 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18077161
SNU-398 EC50 = 15.0 nM 7.82 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 18197614
SNU-398 EC50 = 15.0 nM 7.82 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161
Tubulin IC50 = 400.0 nM 6.4 Inhibition of tubulin polymerization 17497765
Unchecked IC50 = 500.0 nM 6.3 Inhibition of tubulin polymerization 18077161

Literature References

PubMed DOI Target Context # Activities
17497765 10.1021/jm070216c T47D 2
18197614 10.1021/jm7010657 T47D 2
18197614 10.1021/jm7010657 HCT-116 2
18197614 10.1021/jm7010657 SNU-398 2
17497765 10.1021/jm070216c NCI-H1299 1
17497765 10.1021/jm070216c Tubulin 1
17497765 10.1021/jm070216c NON-PROTEIN TARGET 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
18077161 10.1016/j.bmcl.2007.11.078 Unchecked 1

Data from ChEMBL 36 via Core Engine