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Compound Detail

CHEMBL3628227

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O=C1O/C(=C\Cn2cnc3ccn(C/C=C4\OC(=O)C(OCc5ccccc5)=C4OCc4ccccc4)c3c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628227
Phase Preclinical
Structure Type MOL
InChI Key LVUGSWWGHGQAPV-XKCWUVCSSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

775.8
MW (Da)
7.37
ALogP
12
HBA
0
HBD
129.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H37N3O9
MW 775.81
Aromatic Rings 6
Heavy Atoms 58
NP-Likeness -0.02

Activity Summary

IC50 5 meas. best 5.35
EC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 4.8833 4500.0 3
HeLa
CHEMBL399
 IC50 5.25 5.25 5600.0 1
Punta Toro virus
CHEMBL613741
 EC50 5.17 5.17 6700.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.12 4.99 7600.0 2
SW-620
CHEMBL612262
 IC50 4.33 4.33 47200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 4500.0 nM 5.35 Antiproliferative activity against mouse L1210/0 cells incubated for 72 hrs by M... 26291038
HeLa IC50 = 5600.0 nM 5.25 Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... 26291038
Punta Toro virus EC50 = 6700.0 nM 5.17 Antiviral activity against Punta Toro virus expressed in African green monkey Ve... 26291038
Human alphaherpesvirus 3 EC50 = 7600.0 nM 5.12 Antiviral activity against thymidine kinase deficient Varicella zoster virus 07-... 26291038
Human alphaherpesvirus 3 EC50 = 13800.0 nM 4.86 Antiviral activity against Varicella zoster virus Oka expressed in HEL cells ass... 26291038
NON-PROTEIN TARGET IC50 = 19000.0 nM 4.72 Antiproliferative activity against human CEM/0 cells incubated for 72 hrs by MTT... 26291038
NON-PROTEIN TARGET IC50 = 26200.0 nM 4.58 Antiproliferative activity against human MIAPaCa2 cells incubated for 72 hrs by ... 26291038
SW-620 IC50 = 47200.0 nM 4.33 Antiproliferative activity against human SW620 cells incubated for 72 hrs by MTT... 26291038

Literature References

PubMed DOI Target Context # Activities
26291038 10.1016/j.ejmech.2015.08.008 NON-PROTEIN TARGET 4
26291038 10.1016/j.ejmech.2015.08.008 Human alphaherpesvirus 3 2
26291038 10.1016/j.ejmech.2015.08.008 HeLa 1
26291038 10.1016/j.ejmech.2015.08.008 SW-620 1
26291038 10.1016/j.ejmech.2015.08.008 HepG2 1
26291038 10.1016/j.ejmech.2015.08.008 Vero 1
26291038 10.1016/j.ejmech.2015.08.008 Human respirovirus 3 1
26291038 10.1016/j.ejmech.2015.08.008 Sindbis virus 1
26291038 10.1016/j.ejmech.2015.08.008 Coxsackievirus B4 1
26291038 10.1016/j.ejmech.2015.08.008 Punta Toro virus 1

Data from ChEMBL 36 via Core Engine