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Compound Detail

CHEMBL5284601

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CCN(CC)c1ccc2cc(-c3nc4cc(C5=NCCN5)ccc4[nH]3)c(=O)oc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284601
Phase Preclinical
Structure Type MOL
InChI Key UIOIAAZYDYFLLF-UHFFFAOYSA-N
Parent Compound CHEMBL5315414
Active Moiety CHEMBL5315414
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.53
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN5O2
MW 437.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 11 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 6.16 300.0 2
LN-229
CHEMBL4296459
 IC50 5.85 5.85 1400.0 1
Z-138
CHEMBL4483276
 IC50 5.82 5.82 1500.0 1
HCT-116
CHEMBL394
 IC50 5.77 5.77 1700.0 1
CAPAN-1
CHEMBL614536
 IC50 5.77 5.77 1700.0 1
NCI-H460
CHEMBL396
 IC50 5.75 5.75 1800.0 1
K562
CHEMBL385
 IC50 5.72 5.72 1900.0 1
HL-60
CHEMBL383
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 37252100
LN-229 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37252100
Z-138 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 37252100
Unchecked IC50 = 1600.0 nM 5.8 Cytotoxicity against human PBMC cells assessed as reduction in cell viability me... 37252100
CAPAN-1 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... 37252100
HCT-116 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37252100
NCI-H460 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 37252100
K562 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37252100
HL-60 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 37252100

Literature References

PubMed DOI Target Context # Activities
37252100 10.1039/d3md00055a Unchecked 5
37252100 10.1039/d3md00055a No relevant target 3
37252100 10.1039/d3md00055a ADMET 2
37252100 10.1039/d3md00055a Influenza A virus 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