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Compound Detail

CHEMBL190585

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CC(=O)Oc1c(OC(C)=O)c(O)c2c(=O)cc(-c3ccccc3)oc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190585
Phase Preclinical
Structure Type MOL
InChI Key NTXZFYNQSHRXSP-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.2
MW (Da)
3.78
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.50
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 C19H13BrO7
MW 433.21
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.98

Activity Summary

IC50 2 meas. best 4.91
EC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.91 4.91 12400.0 1
KB 3-1
CHEMBL614590
 EC50 4.82 4.82 15000.0 1
KB 3-1
CHEMBL614590
 IC50 4.79 4.79 16200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 12400.0 nM 4.91 Inhibitory activity against KB cell line after 72 h of drug exposure 15481991
KB 3-1 EC50 = 15000.0 nM 4.82 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB 3-1 IC50 = 16200.0 nM 4.79 Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure 15481991

Literature References

PubMed DOI Target Context # Activities
15481991 10.1021/jm049949c KB 3-1 3
15481991 10.1021/jm049949c KB 1
15481991 10.1021/jm049949c No relevant target 1

Data from ChEMBL 36 via Core Engine