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Compound Detail

CHEMBL468947

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CC(C)Cc1ccc(C(C)C(=O)NCCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468947
Phase Preclinical
Structure Type MOL
InChI Key IMKQMOISJMNQHL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
2.49
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO2
MW 263.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.26 4.26 55000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 55000.0 nM 4.26 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 18485540
NON-PROTEIN TARGET IC50 = 93000.0 nM 4.03 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 18485540

Literature References

PubMed DOI Target Context # Activities
18485540 10.1016/j.ejmech.2008.03.037 Coxsackievirus B4 2
18485540 10.1016/j.ejmech.2008.03.037 Vesicular stomatitis virus 2
18485540 10.1016/j.ejmech.2008.03.037 Human immunodeficiency virus 2 1
18485540 10.1016/j.ejmech.2008.03.037 Respiratory syncytial virus 1
18485540 10.1016/j.ejmech.2008.03.037 Mammalian orthoreovirus 1 1
18485540 10.1016/j.ejmech.2008.03.037 Human respirovirus 3 1
18485540 10.1016/j.ejmech.2008.03.037 Cytomegalovirus 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 3 1
18485540 10.1016/j.ejmech.2008.03.037 Vaccinia virus 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 2 1
18485540 10.1016/j.ejmech.2008.03.037 Human alphaherpesvirus 1 1
18485540 10.1016/j.ejmech.2008.03.037 CCRF-CEM 1
18485540 10.1016/j.ejmech.2008.03.037 Human immunodeficiency virus 1 1
18485540 10.1016/j.ejmech.2008.03.037 ADMET 1
18485540 10.1016/j.ejmech.2008.03.037 NCI-H460 1
18485540 10.1016/j.ejmech.2008.03.037 MCF7 1
18485540 10.1016/j.ejmech.2008.03.037 SW-620 1
18485540 10.1016/j.ejmech.2008.03.037 HeLa 1
18485540 10.1016/j.ejmech.2008.03.037 MIA PaCa-2 1
18485540 10.1016/j.ejmech.2008.03.037 L1210 1

Data from ChEMBL 36 via Core Engine