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Compound Detail

CHEMBL4560221

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Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCCCC1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560221
Phase Preclinical
Structure Type MOL
InChI Key PCTWMWBDQSWVBE-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.73
ALogP
9
HBA
1
HBD
94.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O
MW 378.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.48

Activity Summary

IC50 7 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 9.8 9.0667 0.2 3
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.3 6.3 501.0 2
Aurora kinase A
CHEMBL4722
 IC50 5.4 5.4 3981.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 93.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 0.1585 nM 9.8 Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using... 31851518
DNA-dependent protein kinase catalytic subunit IC50 = 0.158 nM 9.8 DNAPK Enzyme Potency Assay (DNA-PK Enz): The inhibitory activity of compounds ag... -
DNA-dependent protein kinase catalytic subunit IC50 = 25.12 nM 7.6 Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-in... 31851518
Dual specificity protein kinase TTK IC50 = 501.0 nM 6.3 Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, J... -
Dual specificity protein kinase TTK IC50 = 501.0 nM 6.3 TTK Enzyme Assay: The inhibitory activity of compounds against TTK was determine... -
Aurora kinase A IC50 = 3981.0 nM 5.4 Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, J... -
Aurora kinase A IC50 = 3981.0 nM 5.4 Aurora-A, Aurora-B, JAK1, JAK2, JAK3 Enzyme Assays: The inhibitory activity of c... -

Literature References

PubMed DOI Target Context # Activities
31851518 10.1021/acs.jmedchem.9b01684 ADMET 4
31851518 10.1021/acs.jmedchem.9b01684 DNA-dependent protein kinase catalytic subunit 2
31851518 10.1021/acs.jmedchem.9b01684 No relevant target 1

Data from ChEMBL 36 via Core Engine