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Compound Detail

CHEMBL197700

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O=C1OC(=O)c2c1c1ccccc1c1[nH]c3ccc(O)cc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197700
Phase Preclinical
Structure Type MOL
InChI Key RFZXVJYWNRGHRI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
3.49
ALogP
4
HBA
2
HBD
79.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9NO4
MW 303.27
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.93

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.83 4.83 14670.0 1
CEM/C2
CHEMBL612406
 IC50 4.49 4.49 32320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2200.0 nM 5.66 Relative resistance index (IC50-CEMC2/IC50 CEM) 16420063
CCRF-CEM IC50 = 14670.0 nM 4.83 Cytotoxicity against human leukemic CEM cell line 16420063
CEM/C2 IC50 = 32320.0 nM 4.49 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