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Compound Detail

CHEMBL5276739

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CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCCN5)cc4s3)c(=O)oc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276739
Phase Preclinical
Structure Type MOL
InChI Key UKKQYSJWHJRPII-UHFFFAOYSA-N
Parent Compound CHEMBL5315837
Active Moiety CHEMBL5315837
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
4.66
ALogP
7
HBA
1
HBD
70.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN4O2S
MW 469.01
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 5.89
EC50 4 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.89 5.83 1300.0 2
Z-138
CHEMBL4483276
 IC50 5.82 5.82 1500.0 1
LN-229
CHEMBL4296459
 IC50 5.75 5.75 1800.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
CAPAN-1
CHEMBL614536
 IC50 5.7 5.7 2000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.59 4.59 25500.0 1
Human coronavirus OC43
CHEMBL5209665
 EC50 4.54 4.54 28900.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 4.48 4.48 33000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.36 4.36 43400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1300.0 nM 5.89 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
Z-138 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
Unchecked IC50 = 1700.0 nM 5.77 Cytotoxicity against human PBMC cells assessed as reduction in cell viability me... 37252100
LN-229 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37252100
CAPAN-1 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
Human alphaherpesvirus 1 EC50 = 25500.0 nM 4.59 Antiviral activity against HSV-1 KOS infected in human HEL 299 cells assessed as... 37252100
Human coronavirus OC43 EC50 = 28900.0 nM 4.54 Antiviral activity against HCoV-OC43 infected in human HEL 299 cells assessed as... 37252100
Human coronavirus 229E EC50 = 33000.0 nM 4.48 Antiviral activity against HCoV-229E infected in human HEL 299 cells assessed as... 37252100
Respiratory syncytial virus EC50 = 43400.0 nM 4.36 Antiviral activity against RSV infected in human HEL 299 cells assessed as inhib... 37252100

Literature References

PubMed DOI Target Context # Activities
37252100 10.1039/d3md00055a Unchecked 4
37252100 10.1039/d3md00055a ADMET 3
37252100 10.1039/d3md00055a Influenza A virus 2
37252100 10.1039/d3md00055a No relevant target 2
37252100 10.1039/d3md00055a Yellow fever virus 1
37252100 10.1039/d3md00055a K562 1
37252100 10.1039/d3md00055a HL-60 1
37252100 10.1039/d3md00055a NCI-H460 1
37252100 10.1039/d3md00055a HCT-116 1
37252100 10.1039/d3md00055a CAPAN-1 1
37252100 10.1039/d3md00055a LN-229 1
37252100 10.1039/d3md00055a Sindbis virus 1
37252100 10.1039/d3md00055a Zika virus 1
37252100 10.1039/d3md00055a HEL 299 1
37252100 10.1039/d3md00055a Human alphaherpesvirus 1 1
37252100 10.1039/d3md00055a Respiratory syncytial virus 1
37252100 10.1039/d3md00055a Influenza B virus 1
37252100 10.1039/d3md00055a Human coronavirus OC43 1
37252100 10.1039/d3md00055a Human coronavirus 229E 1
37252100 10.1039/d3md00055a MDCK 1

Data from ChEMBL 36 via Core Engine