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Compound Detail

CHEMBL1956450

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CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956450
Phase Preclinical
Structure Type MOL
InChI Key KJXTTYFXPCCXLA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
5.00
ALogP
5
HBA
0
HBD
86.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO5
MW 395.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 4.42 4.42 38000.0 1
K562
CHEMBL385
 IC50 4.34 4.34 46000.0 1
IMR-32
CHEMBL614585
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay 22365759
K562 IC50 = 46000.0 nM 4.34 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 49000.0 nM 4.31 Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay 22365759

Literature References

PubMed DOI Target Context # Activities
22365759 10.1016/j.bmcl.2012.01.126 K562 1
22365759 10.1016/j.bmcl.2012.01.126 COLO 205 1
22365759 10.1016/j.bmcl.2012.01.126 IMR-32 1

Data from ChEMBL 36 via Core Engine