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Compound Detail

CHEMBL4513253

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CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513253
Phase Preclinical
Structure Type MOL
InChI Key KZDMMUDNNHSGKJ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.05
ALogP
6
HBA
2
HBD
98.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO6
MW 409.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.49

Activity Summary

EC50 2 meas. best 4.08
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 EC50 4.08 4.08 83200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S EC50 = 83200.0 nM 4.08 Cytotoxic activity against human MM1S cells assessed as reduction in cell viabil... -

Data from ChEMBL 36 via Core Engine