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Compound Detail

CHEMBL4517740

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CCCCc1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517740
Phase Preclinical
Structure Type MOL
InChI Key YURPVQUSDMJKCJ-XZOQPEGZSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.55
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O5
MW 463.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.09

Activity Summary

IC50 8 meas. best 5.1
EC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.14 5.14 7310.0 1
MCF7
CHEMBL387
 IC50 5.1 5.1 7910.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10360.0 1
HeLa
CHEMBL399
 IC50 4.74 4.74 18070.0 1
HFF
CHEMBL614071
 IC50 4.58 4.58 26270.0 1
A549
CHEMBL392
 IC50 4.54 4.54 28560.0 1
HepG2
CHEMBL395
 IC50 4.48 4.48 32830.0 1
SW-620
CHEMBL612262
 IC50 4.32 4.32 47530.0 1
CFPAC-1
CHEMBL613506
 IC50 4.13 4.13 73220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 3 EC50 = 7310.0 nM 5.14 Antiviral activity against thymidine kinase positive Varicella zoster virus infe... 31586832
MCF7 IC50 = 7910.0 nM 5.1 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 10360.0 nM 4.99 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HeLa IC50 = 18070.0 nM 4.74 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
HFF IC50 = 26270.0 nM 4.58 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
A549 IC50 = 28560.0 nM 4.54 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
HepG2 IC50 = 32830.0 nM 4.48 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
SW-620 IC50 = 47530.0 nM 4.32 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
CFPAC-1 IC50 = 73220.0 nM 4.13 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832

Literature References

PubMed DOI Target Context # Activities
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 1 2
31586832 10.1016/j.ejmech.2019.111739 Influenza B virus 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus H3N2 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus 2
31586832 10.1016/j.ejmech.2019.111739 Unchecked 2
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 3 2
31586832 10.1016/j.ejmech.2019.111739 Cytomegalovirus 2
31586832 10.1016/j.ejmech.2019.111739 A549 1
31586832 10.1016/j.ejmech.2019.111739 Sindbis virus 1
31586832 10.1016/j.ejmech.2019.111739 HCT-116 1
31586832 10.1016/j.ejmech.2019.111739 HeLa 1
31586832 10.1016/j.ejmech.2019.111739 HepG2 1
31586832 10.1016/j.ejmech.2019.111739 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 SW-620 1
31586832 10.1016/j.ejmech.2019.111739 HFF 1
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Vaccinia virus 1
31586832 10.1016/j.ejmech.2019.111739 Human adenovirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Human coronavirus 229E 1
31586832 10.1016/j.ejmech.2019.111739 Coxsackievirus B4 1

Data from ChEMBL 36 via Core Engine