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Compound Detail

CHEMBL179092

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COc1cc2c(c(OC)c1OC)NC(C(=O)N1CC(CCl)c3c1cc(O)c1ncccc31)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179092
Phase Preclinical
Structure Type MOL
InChI Key PGHAETMEBBAZNN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
3.67
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN3O5
MW 469.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.19

Activity Summary

IC50 4 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.74 9.645 0.2 2
CAKI-1
CHEMBL614067
 IC50 9.35 9.305 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.18 nM 9.74 Inhibitory concentration againstHuman Karpas 299 Anaplastic Large Cell Lymphoma ... 15743178
Unchecked IC50 = 0.28 nM 9.55 Inhibitory concentration againstHuman Karpas 299 Anaplastic Large Cell Lymphoma ... 15743178
CAKI-1 IC50 = 0.45 nM 9.35 Inhibitory concentration againstHuman Caki-1 Renal CellCarcinoma Cell Lines (CD7... 15743178
CAKI-1 IC50 = 0.55 nM 9.26 Inhibitory concentration againstHuman Caki-1 Renal CellCarcinoma Cell Lines (CD7... 15743178

Literature References

PubMed DOI Target Context # Activities
15743178 10.1021/jm040137q Unchecked 2
15743178 10.1021/jm040137q CAKI-1 2

Data from ChEMBL 36 via Core Engine