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Compound Detail

CHEMBL201382

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O=C1c2c(c3c4ccccc4[nH]c3c3ccccc23)C(=O)N1CCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201382
Phase Preclinical
Structure Type MOL
InChI Key YTRDDWBIOHPYHC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.04
ALogP
3
HBA
2
HBD
81.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N4O2
MW 380.41
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.12

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.8 5.8 1580.0 1
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1
CEM/C2
CHEMBL612406
 IC50 5.54 5.54 2920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1580.0 nM 5.8 Cytotoxicity against human leukemic CEM cell line 16420063
Unchecked IC50 = 1800.0 nM 5.75 Relative resistance index (IC50-CEMC2/IC50 CEM) 16420063
CEM/C2 IC50 = 2920.0 nM 5.54 Cytotoxicity against camptothecin-resistant human leukemic CEMC2 cell line 16420063

Literature References

PubMed DOI Target Context # Activities
16420063 10.1021/jm050945x Unchecked 2
16420063 10.1021/jm050945x Cyclin-dependent kinase 5/CDK5 activator 1 1
16420063 10.1021/jm050945x CCRF-CEM 1
16420063 10.1021/jm050945x CEM/C2 1
16420063 10.1021/jm050945x Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine