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Compound Detail

CHEMBL2089127

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CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1OC(C)C)Cc1cc2ccccc2nc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089127
Phase Preclinical
Structure Type MOL
InChI Key OGYGJAXEBHSMAW-GOTSBHOMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
3.30
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.58
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 C23H24N2O4
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.81

Activity Summary

IC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.94 4.94 11490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 11490.0 nM 4.94 Antiproliferative activity against human HCT116 cells after 3 days by MTT assay 23084702

Literature References

PubMed DOI Target Context # Activities
23084702 10.1016/j.ejmech.2012.07.050 A549 1
23084702 10.1016/j.ejmech.2012.07.050 HCT-116 1
23084702 10.1016/j.ejmech.2012.07.050 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine