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Compound Detail

CHEMBL508468

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COc1cc(NC(C)CCCNC(=O)NCc2ccncc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508468
Phase Preclinical
Structure Type MOL
InChI Key UMEISWPMZVQIKO-UHFFFAOYSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.72
ALogP
5
HBA
3
HBD
88.2
PSA (Ų)
0.48
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 C22H27N5O2
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 5.7
EC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.92 5.395 1200.0 2
SW-620
CHEMBL612262
 IC50 5.7 5.7 2000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.54 5.54 2900.0 1
L1210
CHEMBL386
 IC50 5.52 5.52 3000.0 1
ADMET
CHEMBL612558
 IC50 5.0 5.0 10000.0 1
HeLa
CHEMBL399
 IC50 4.75 4.75 18000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.7 4.7 20000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.62 24000.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.33 4.33 47300.0 1
NCI-H460
CHEMBL396
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 1200.0 nM 5.92 Antiviral activity against HCMV Davis infected in HEL cells assessed as reductio... 17961851
SW-620 IC50 = 2000.0 nM 5.7 Cytostatic activity against human SW620 cells after 72 hrs by MTT assay 17961851
CCRF-CEM IC50 = 2900.0 nM 5.54 Cytostatic activity against human CEM cells after 72 hrs by MTT assay 17961851
L1210 IC50 = 3000.0 nM 5.52 Cytostatic activity against mouse L1210 cells after 72 hrs by MTT assay 17961851
ADMET IC50 = 10000.0 nM 5.0 Cytostatic activity against human WI38 cells after 72 hrs by MTT assay 17961851
Human betaherpesvirus 5 EC50 = 13400.0 nM 4.87 Antiviral activity against HCMV AD169 infected in HEL cells assessed as reductio... 17961851
HeLa IC50 = 18000.0 nM 4.75 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 17961851
MIA PaCa-2 IC50 = 20000.0 nM 4.7 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Cytostatic activity against human Molt4/C8 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
Plasmodium falciparum IC50 = 47300.0 nM 4.33 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
NCI-H460 IC50 = 48000.0 nM 4.32 Cytostatic activity against human H460 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
29220797 10.1016/j.ejmech.2017.11.083 Mycobacterium avium 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