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Compound Detail

CHEMBL258344

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COc1cc(C2C(C#N)=C(NC(=O)Nc3ccccc3)Oc3cc(N(C)C)ccc32)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258344
Phase Preclinical
Structure Type MOL
InChI Key IWCNNXGXNAARFL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

549.4
MW (Da)
5.61
ALogP
6
HBA
2
HBD
95.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25BrN4O4
MW 549.43
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.90

Activity Summary

EC50 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 7.17 7.17 68.0 1
HCT-116
CHEMBL394
 EC50 7.08 7.08 84.0 1
SNU-398
CHEMBL614454
 EC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 68.0 nM 7.17 Induction of apoptosis in human T47D cells assessed as caspase activation by HTS... 18077161
HCT-116 EC50 = 84.0 nM 7.08 Induction of apoptosis in human HCT116 cells assessed as caspase activation by H... 18077161
SNU-398 EC50 = 93.0 nM 7.03 Induction of apoptosis in human SNU398 cells assessed as caspase activation by H... 18077161

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine