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Compound Detail

CHEMBL455391

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COc1cc(NC(C)CCCNC(=O)NCC2CCCCC2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455391
Phase Preclinical
Structure Type MOL
InChI Key UHIVGMLBKLIHIX-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
4.70
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N4O2
MW 398.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 4.66
EC50 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.12 4.97 7600.0 2
CCRF-CEM
CHEMBL382
 IC50 4.66 4.66 22000.0 1
L1210
CHEMBL386
 IC50 4.66 4.66 22000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.28 4.28 53000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.22 4.22 60000.0 1
MCF7
CHEMBL387
 IC50 4.21 4.21 61000.0 1
SW-620
CHEMBL612262
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 7600.0 nM 5.12 Antiviral activity against HCMV Davis infected in HEL cells assessed as reductio... 17961851
Human betaherpesvirus 5 EC50 = 15300.0 nM 4.82 Antiviral activity against HCMV AD169 infected in HEL cells assessed as reductio... 17961851
L1210 IC50 = 22000.0 nM 4.66 Cytostatic activity against mouse L1210 cells after 72 hrs by MTT assay 17961851
CCRF-CEM IC50 = 22000.0 nM 4.66 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 17961851
NON-PROTEIN TARGET IC50 = 53000.0 nM 4.28 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 17961851
MIA PaCa-2 IC50 = 60000.0 nM 4.22 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851
SW-620 IC50 = 61000.0 nM 4.21 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 17961851
MCF7 IC50 = 61000.0 nM 4.21 Cytostatic activity against human MCF7 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