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Compound Detail

CHEMBL201418

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O=C1c2c(c3c4cc(O)ccc4[nH]c3c3ccccc23)C(=O)N1C(CO)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201418
Phase Preclinical
Structure Type MOL
InChI Key VYOISZPAMYZBNZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.13
ALogP
5
HBA
4
HBD
113.9
PSA (Ų)
0.41
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 C21H16N2O5
MW 376.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.46

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
CCRF-CEM
CHEMBL382
 IC50 5.55 5.55 2840.0 1
CEM/C2
CHEMBL612406
 IC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1700.0 nM 5.77 Relative resistance index (IC50-CEMC2/IC50 CEM) 16420063
CCRF-CEM IC50 = 2840.0 nM 5.55 Cytotoxicity against human leukemic CEM cell line 16420063
CEM/C2 IC50 = 4960.0 nM 5.3 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 CCRF-CEM 1
16420063 10.1021/jm050945x CEM/C2 1
16420063 10.1021/jm050945x Cyclin-dependent kinase 5/CDK5 activator 1 1
16420063 10.1021/jm050945x Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine