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Compound Detail

CHEMBL5632112

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O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632112
Phase Preclinical
Structure Type MOL
InChI Key WDVLOKNHMBINOL-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.95
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O
MW 329.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 7.3
Kd 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B/Inner centromere protein
CHEMBL3430907
 IC50 7.3 6.7 50.0 2
Epidermal growth factor receptor
CHEMBL203
 Kd 6.36 6.205 440.0 2
Aurora kinase B
CHEMBL2185
 Kd 5.82 5.82 1500.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14300.0 1
Aurora kinase B
CHEMBL2185
 IC50 4.83 4.83 14700.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.69 4.56 20550.0 3
NCI-H1975
CHEMBL614348
 IC50 4.53 4.53 29700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B/Inner centromere protein IC50 = 50.0 nM 7.3 Inhibition of AURKB/INCENP (unknown origin) preincubated for 60 mins in the pres... 38199330
Epidermal growth factor receptor Kd = 440.0 nM 6.36 Binding affinity to wild type human EGFR partial length (R669 to V1011 residues)... 38199330
Aurora kinase B/Inner centromere protein IC50 = 800.0 nM 6.1 Inhibition of AURKB/INCENP (unknown origin) in the presence of ATP at Km concent... 38199330
Epidermal growth factor receptor Kd = 900.0 nM 6.05 Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mut... 38199330
Aurora kinase B Kd = 1500.0 nM 5.82 Binding affinity to human partial length AURKB (D25 to A303 residues) expressed ... 38199330
A549 IC50 = 14300.0 nM 4.84 Anticancer activity against human A549 cells harboring KRAS mutant assessed as i... 38199330
Aurora kinase B IC50 = 14700.0 nM 4.83 Inhibition of AURKB (unknown origin) by nanoBRET assay 38199330
Epidermal growth factor receptor IC50 = 20550.0 nM 4.69 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells a... 38199330
NCI-H1975 IC50 = 29700.0 nM 4.53 Anticancer activity against TKI resistant human NCI-H1975 cells harboring EGFR L... 38199330
Epidermal growth factor receptor IC50 = 30000.0 nM 4.52 Inhibition of EGFR L858R mutant phosphorylation (unknown origin) in the presence... 38199330
Epidermal growth factor receptor IC50 = 34030.0 nM 4.47 Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as re... 38199330

Literature References

PubMed DOI Target Context # Activities
38199330 10.1016/j.bmcl.2024.129612 Epidermal growth factor receptor 8
38199330 10.1016/j.bmcl.2024.129612 Aurora kinase B 2
38199330 10.1016/j.bmcl.2024.129612 Aurora kinase B/Inner centromere protein 2
38199330 10.1016/j.bmcl.2024.129612 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
38199330 10.1016/j.bmcl.2024.129612 NCI-H1975 1
38199330 10.1016/j.bmcl.2024.129612 A549 1
38199330 10.1016/j.bmcl.2024.129612 Unchecked 1

Data from ChEMBL 36 via Core Engine