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Compound Detail

CHEMBL257710

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CCc1c2c(nc3ccc(OC)cc13)-c1cc3c(CO)cccc3c(=O)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257710
Phase Preclinical
Structure Type MOL
InChI Key MFNWHPLASSIEPA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.53
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 C23H20N2O3
MW 372.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.09 6.09 810.0 1
DU-145
CHEMBL613508
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 810.0 nM 6.09 Antiproliferative activity against human DU145 cells after 96 hrs 18276141
NON-PROTEIN TARGET IC50 = 810.0 nM 6.09 Antiproliferative activity against human MIA PaCa cells after 96 hrs 18276141

Literature References

PubMed DOI Target Context # Activities
18276141 10.1016/j.bmcl.2008.01.082 DU-145 1
18276141 10.1016/j.bmcl.2008.01.082 NON-PROTEIN TARGET 1
18276141 10.1016/j.bmcl.2008.01.082 HT-29 1

Data from ChEMBL 36 via Core Engine