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Compound Detail

CHEMBL398015

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COC1=CC(=O)c2c(c(COc3cccnc3)c(C)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398015
Phase Preclinical
Structure Type MOL
InChI Key ORZFFPYPKUWSQQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.22
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O4
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.01

Activity Summary

IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.25 6.145 562.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 562.0 nM 6.25 Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay 17944451
MIA PaCa-2 IC50 = 904.0 nM 6.04 Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay 17944451

Literature References

PubMed DOI Target Context # Activities
17944451 10.1021/jm070396q MIA PaCa-2 2
17944451 10.1021/jm070396q NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine