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Compound Detail

CHEMBL5274445

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Cl.O=c1oc2ccccc2c(Cl)c1-c1nc2cc(C3=NCCN3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274445
Phase Preclinical
Structure Type MOL
InChI Key PRISOCODQFHCPU-UHFFFAOYSA-N
Parent Compound CHEMBL5316024
Active Moiety CHEMBL5316024
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
3.34
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14Cl2N4O2
MW 401.25
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.60

Activity Summary

IC50 7 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36500.0 1
Z-138
CHEMBL4483276
 IC50 4.3 4.3 50500.0 1
HL-60
CHEMBL383
 IC50 4.25 4.25 55700.0 1
HCT-116
CHEMBL394
 IC50 4.0 4.0 99300.0 1
CAPAN-1
CHEMBL614536
 IC50 4.0 4.0 99300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 36500.0 nM 4.44 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
Z-138 IC50 = 50500.0 nM 4.3 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
HL-60 IC50 = 55700.0 nM 4.25 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 37252100
CAPAN-1 IC50 = 99300.0 nM 4.0 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 99300.0 nM 4.0 Antiproliferative activity against human HCT-116 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