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Compound Detail

CHEMBL5287724

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Cl.O=c1oc2ccc(Br)cc2c(Cl)c1-c1nc2cc(C3=NCCN3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287724
Phase Preclinical
Structure Type MOL
InChI Key RKAKZAJBOJDWAM-UHFFFAOYSA-N
Parent Compound CHEMBL5315502
Active Moiety CHEMBL5315502
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

443.7
MW (Da)
4.10
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13BrCl2N4O2
MW 480.15
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

IC50 9 meas. best 5.21
EC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6200.0 1
Z-138
CHEMBL4483276
 IC50 5.19 5.19 6400.0 1
K562
CHEMBL385
 IC50 5.01 5.01 9700.0 1
Influenza A virus
CHEMBL613740
 EC50 4.79 4.79 16200.0 1
HCT-116
CHEMBL394
 IC50 4.52 4.52 29900.0 1
CAPAN-1
CHEMBL614536
 IC50 4.52 4.52 29900.0 1
LN-229
CHEMBL4296459
 IC50 4.39 4.39 40900.0 1
HL-60
CHEMBL383
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6200.0 nM 5.21 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
Z-138 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
K562 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37252100
Influenza A virus EC50 = 16200.0 nM 4.79 Antiviral activity against influenza virus H1N1 infected in dog MDCK cells asses... 37252100
CAPAN-1 IC50 = 29900.0 nM 4.52 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 29900.0 nM 4.52 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
LN-229 IC50 = 40900.0 nM 4.39 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37252100
HL-60 IC50 = 49600.0 nM 4.3 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 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