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Compound Detail

CHEMBL453609

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COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccccc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453609
Phase Preclinical
Structure Type MOL
InChI Key YNJYOHCJLFYLIK-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.91
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O2
MW 468.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

IC50 4 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 4.24 4.24 58000.0 1
HeLa
CHEMBL399
 IC50 4.0 4.0 100000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 58000.0 nM 4.24 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 17961851
HeLa IC50 = 100000.0 nM 4.0 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 17961851
MIA PaCa-2 IC50 = 100000.0 nM 4.0 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851

Literature References

PubMed DOI Target Context # Activities
17961851 10.1016/j.ejmech.2007.09.001 Coxsackievirus B4 2
17961851 10.1016/j.ejmech.2007.09.001 Vesicular stomatitis virus 2
17961851 10.1016/j.ejmech.2007.09.001 Human betaherpesvirus 5 2
17961851 10.1016/j.ejmech.2007.09.001 HEL 2
17961851 10.1016/j.ejmech.2007.09.001 Respiratory syncytial virus 1
17961851 10.1016/j.ejmech.2007.09.001 L1210 1
17961851 10.1016/j.ejmech.2007.09.001 Punta Toro virus 1
17961851 10.1016/j.ejmech.2007.09.001 Sindbis virus 1
17961851 10.1016/j.ejmech.2007.09.001 Mammalian orthoreovirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Human respirovirus 3 1
17961851 10.1016/j.ejmech.2007.09.001 Vaccinia virus 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 2 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 ADMET 1
17961851 10.1016/j.ejmech.2007.09.001 NCI-H460 1
17961851 10.1016/j.ejmech.2007.09.001 MCF7 1
17961851 10.1016/j.ejmech.2007.09.001 SW-620 1
17961851 10.1016/j.ejmech.2007.09.001 MIA PaCa-2 1
17961851 10.1016/j.ejmech.2007.09.001 HeLa 1
17961851 10.1016/j.ejmech.2007.09.001 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine