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Compound Detail

CHEMBL5273678

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CCN(CC)c1ccc2cc(-c3nc4cc(C5=NCCCN5)ccc4[nH]3)c(=O)oc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273678
Phase Preclinical
Structure Type MOL
InChI Key QDCMGWUZNQPGQU-UHFFFAOYSA-N
Parent Compound CHEMBL5315323
Active Moiety CHEMBL5315323
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.92
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClN5O2
MW 451.96
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 4.97
EC50 3 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10800.0 1
HL-60
CHEMBL383
 IC50 4.2 4.2 63800.0 1
K562
CHEMBL385
 IC50 4.2 4.2 63500.0 1
HCT-116
CHEMBL394
 IC50 4.18 4.18 66700.0 1
CAPAN-1
CHEMBL614536
 IC50 4.18 4.18 66700.0 1
Z-138
CHEMBL4483276
 IC50 4.17 4.17 67300.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.14 4.14 72600.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.13 4.13 73300.0 1
Zika virus
CHEMBL4296612
 EC50 4.11 4.11 77700.0 1
LN-229
CHEMBL4296459
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10800.0 nM 4.97 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
HL-60 IC50 = 63800.0 nM 4.2 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 37252100
K562 IC50 = 63500.0 nM 4.2 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37252100
CAPAN-1 IC50 = 66700.0 nM 4.18 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 66700.0 nM 4.18 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
Z-138 IC50 = 67300.0 nM 4.17 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
Yellow fever virus EC50 = 72600.0 nM 4.14 Antiviral activity against Yellow fever virus 17D infected in human Huh-7 cells ... 37252100
Respiratory syncytial virus EC50 = 73300.0 nM 4.13 Antiviral activity against RSV infected in human HEL 299 cells assessed as inhib... 37252100
Zika virus EC50 = 77700.0 nM 4.11 Antiviral activity against Zika virus Mr776 infected in human Huh-7 cells assess... 37252100
LN-229 IC50 = 97000.0 nM 4.01 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37252100

Literature References

PubMed DOI Target Context # Activities
37252100 10.1039/d3md00055a No relevant target 3
37252100 10.1039/d3md00055a Unchecked 2
37252100 10.1039/d3md00055a Influenza A virus 2
37252100 10.1039/d3md00055a Yellow fever virus 1
37252100 10.1039/d3md00055a Z-138 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