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Compound Detail

CHEMBL5266539

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Cc1ccc2oc(=O)c(-c3nc4cc(C5=NCCN5)ccc4[nH]3)c(Cl)c2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5266539
Phase Preclinical
Structure Type MOL
InChI Key DWBBQVKIFZYNLH-UHFFFAOYSA-N
Parent Compound CHEMBL5315529
Active Moiety CHEMBL5315529
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.8
MW (Da)
3.65
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2N4O2
MW 415.28
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 10 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5800.0 1
Z-138
CHEMBL4483276
 IC50 5.19 5.19 6400.0 1
LN-229
CHEMBL4296459
 IC50 5.04 5.04 9100.0 1
K562
CHEMBL385
 IC50 5.0 5.0 9900.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.99 10200.0 1
CAPAN-1
CHEMBL614536
 IC50 4.99 4.99 10200.0 1
HL-60
CHEMBL383
 IC50 4.67 4.67 21500.0 1
NCI-H460
CHEMBL396
 IC50 4.5 4.5 31700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5800.0 nM 5.24 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
LN-229 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37252100
K562 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37252100
CAPAN-1 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
HL-60 IC50 = 21500.0 nM 4.67 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 37252100
NCI-H460 IC50 = 31700.0 nM 4.5 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 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