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Compound Detail

CHEMBL506246

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506246
Phase Preclinical
Structure Type MOL
InChI Key IYSFEVAYGLVUQS-NXAPYRRNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

598.8
MW (Da)
2.72
ALogP
7
HBA
2
HBD
128.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H58N4O7
MW 598.83
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.44 7.44 36.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 36.0 nM 7.44 Growth inhibition of human MCF7 after 48 hrs by sulforhodamine B method 16124759
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of bovine brain tubulin assembly 16124759

Literature References

PubMed DOI Target Context # Activities
16124759 10.1021/np058033l Unchecked 4
16124759 10.1021/np058033l MCF7 2

Data from ChEMBL 36 via Core Engine