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Compound Detail

CHEMBL455416

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COc1cc(NC(C)CCCNC(=O)NC2CCCC2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455416
Phase Preclinical
Structure Type MOL
InChI Key HBQMVULINFGGEK-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
4.07
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 4.72
EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 4.92 4.92 12000.0 1
SW-620
CHEMBL612262
 IC50 4.72 4.72 19000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.72 4.72 19000.0 1
HeLa
CHEMBL399
 IC50 4.68 4.68 21000.0 1
NCI-H460
CHEMBL396
 IC50 4.6 4.6 25000.0 1
ADMET
CHEMBL612558
 IC50 4.54 4.54 29000.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.39 4.39 41000.0 1
L1210
CHEMBL386
 IC50 4.39 4.39 41000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.36 4.36 44000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.18 4.18 65900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 12000.0 nM 4.92 Antiviral activity against HCMV Davis infected in HEL cells assessed as reductio... 17961851
MIA PaCa-2 IC50 = 19000.0 nM 4.72 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851
SW-620 IC50 = 19000.0 nM 4.72 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 17961851
HeLa IC50 = 21000.0 nM 4.68 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 17961851
NCI-H460 IC50 = 25000.0 nM 4.6 Cytostatic activity against human H460 cells after 72 hrs by MTT assay 17961851
ADMET IC50 = 29000.0 nM 4.54 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 17961851
MCF7 IC50 = 30000.0 nM 4.52 Cytostatic activity against human MCF7 cells after 72 hrs by MTT assay 17961851
L1210 IC50 = 41000.0 nM 4.39 Cytostatic activity against mouse L1210 cells after 72 hrs by MTT assay 17961851
CCRF-CEM IC50 = 41000.0 nM 4.39 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 17961851
NON-PROTEIN TARGET IC50 = 44000.0 nM 4.36 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 17961851
Plasmodium falciparum IC50 = 65900.0 nM 4.18 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988

Literature References

PubMed DOI Target Context # Activities
19581098 10.1016/j.bmc.2009.06.030 Radical scavenging activity 5
17961851 10.1016/j.ejmech.2007.09.001 HEL 2
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 SW-620 1
17961851 10.1016/j.ejmech.2007.09.001 MCF7 1
17961851 10.1016/j.ejmech.2007.09.001 NCI-H460 1
17961851 10.1016/j.ejmech.2007.09.001 ADMET 1
17961851 10.1016/j.ejmech.2007.09.001 MIA PaCa-2 1
17961851 10.1016/j.ejmech.2007.09.001 L1210 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 2 1
17961851 10.1016/j.ejmech.2007.09.001 Vaccinia virus 1
17961851 10.1016/j.ejmech.2007.09.001 HeLa 1
17961851 10.1016/j.ejmech.2007.09.001 Human respirovirus 3 1
17961851 10.1016/j.ejmech.2007.09.001 Mammalian orthoreovirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Sindbis virus 1
17961851 10.1016/j.ejmech.2007.09.001 CCRF-CEM 1
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium 1

Data from ChEMBL 36 via Core Engine