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Compound Detail

CHEMBL389024

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COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389024
Phase Preclinical
Structure Type MOL
InChI Key DMUQPRJHESXJRM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.43
ALogP
9
HBA
1
HBD
93.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O6
MW 401.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.49

Activity Summary

IC50 4 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 4.64 4.64 23100.0 1
PC-3
CHEMBL390
 IC50 4.52 4.52 30000.0 1
A-431
CHEMBL614069
 IC50 4.18 4.18 65400.0 1
Bcap37
CHEMBL613842
 IC50 4.12 4.12 76500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 23100.0 nM 4.64 Growth inhibition of human BGC823 cells after 72 hrs by MTT assay 17681471
PC-3 IC50 = 30000.0 nM 4.52 Growth inhibition of human PC3 cells after 72 hrs by MTT assay 17681471
A-431 IC50 = 65400.0 nM 4.18 Growth inhibition of human A431 cells after 72 hrs by MTT assay 17681471
Bcap37 IC50 = 76500.0 nM 4.12 Growth inhibition of human Bcap37 cells after 72 hrs by MTT assay 17681471

Literature References

PubMed DOI Target Context # Activities
17681471 10.1016/j.bmc.2007.07.006 Bcap37 1
17681471 10.1016/j.bmc.2007.07.006 PC-3 1
17681471 10.1016/j.bmc.2007.07.006 A-431 1
17681471 10.1016/j.bmc.2007.07.006 BGC-823 1

Data from ChEMBL 36 via Core Engine