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Compound Detail

CHEMBL492325

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COc1ccc(N(C)c2nc(NC/C=C(\C)CCC=C(C)C)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492325
Phase Preclinical
Structure Type MOL
InChI Key XXRMCSARVOIBLU-LVZFUZTISA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
6.51
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O
MW 416.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.02

Activity Summary

EC50 6 meas. best 6.58
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 EC50 6.58 6.5533 260.0 3
SNU-398
CHEMBL614454
 EC50 6.57 6.57 270.0 1
HCT-116
CHEMBL394
 EC50 6.34 6.34 460.0 2
Tubulin
CHEMBL2094134
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D EC50 = 260.0 nM 6.58 Induction of apoptosis in human T47D cells assessed as caspase cascade activatio... -
SNU-398 EC50 = 270.0 nM 6.57 Induction of apoptosis in human SNU398 cells assessed as caspase activation afte... 19296653
T47D EC50 = 290.0 nM 6.54 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19296653
T47D EC50 = 290.0 nM 6.54 Induction of apoptosis in human T47D cells assessed as caspase 3 activation afte... 18651728
HCT-116 EC50 = 460.0 nM 6.34 Induction of apoptosis in human HCT116 cells assessed as caspase activation afte... 19296653
HCT-116 EC50 = 460.0 nM 6.34 Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation af... 18651728
Tubulin IC50 = 6000.0 nM 5.22 Inhibition of MAP-rich bovine brain tubulin polymerization preincubated for 30 m... -

Literature References

PubMed DOI Target Context # Activities
18651728 10.1021/jm8003653 HCT-116 2
18651728 10.1021/jm8003653 T47D 2
19296653 10.1021/jm801315b T47D 1
19296653 10.1021/jm801315b HCT-116 1
19296653 10.1021/jm801315b SNU-398 1

Data from ChEMBL 36 via Core Engine