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Compound Detail

CHEMBL433947

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CCCCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433947
Phase Preclinical
Structure Type MOL
InChI Key QLSUSVWDCNDVMV-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
6.61
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32O5
MW 424.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.62

Activity Summary

IC50 2 meas. best 4.12
EC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 EC50 5.82 5.82 1500.0 1
KB
CHEMBL398
 IC50 4.12 4.12 75400.0 1
KB 3-1
CHEMBL614590
 IC50 4.08 4.08 82600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 EC50 = 1500.0 nM 5.82 Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell... 15481991
KB IC50 = 75400.0 nM 4.12 Inhibitory activity against KB cell line after 72 h of drug exposure 15481991
KB 3-1 IC50 = 82600.0 nM 4.08 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