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Compound Detail

CHEMBL5573665

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Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573665
Phase Preclinical
Structure Type MOL
InChI Key KJUVKZGGNMBSAO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.46
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N8O
MW 428.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

IC50 7 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 9.21 9.21 0.6 1
Jurkat
CHEMBL397
 IC50 7.3 6.7 50.0 2
CT26
CHEMBL613866
 IC50 5.82 5.55 1500.0 2
B16-F10
CHEMBL612656
 IC50 5.19 5.04 6500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 0.62 nM 9.21 Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incuba... 38587857
Jurkat IC50 = 50.0 nM 7.3 Synergistic antiproliferative activity against human Jurkat cells assessed as re... 38587857
Jurkat IC50 = 800.0 nM 6.1 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 38587857
CT26 IC50 = 1500.0 nM 5.82 Synergistic antiproliferative activity against mouse CT26 cells assessed as redu... 38587857
CT26 IC50 = 5200.0 nM 5.28 Antiproliferative activity against mouse CT26 cells assessed as reduction in cel... 38587857
B16-F10 IC50 = 6500.0 nM 5.19 Synergistic antiproliferative activity against mouse B16-F10 cells assessed as r... 38587857
B16-F10 IC50 = 12900.0 nM 4.89 Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... 38587857

Literature References

PubMed DOI Target Context # Activities
38587857 10.1021/acs.jmedchem.3c02231 CT26 2
38587857 10.1021/acs.jmedchem.3c02231 B16-F10 2
38587857 10.1021/acs.jmedchem.3c02231 Jurkat 2
38587857 10.1021/acs.jmedchem.3c02231 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine