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Compound Detail

CHEMBL2163633

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COc1cc(C(=O)c2cn(C)c(-c3cn(C)c4ccccc34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163633
Phase Preclinical
Structure Type MOL
InChI Key FQBJGJVWLIVNRM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.84
ALogP
7
HBA
0
HBD
67.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O4
MW 405.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.17

Activity Summary

IC50 6 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.73 7.73 18.8 1
PC-3
CHEMBL390
 IC50 7.68 7.68 20.8 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.65 7.635 22.4 2
LNCaP
CHEMBL612518
 IC50 7.45 7.45 35.9 1
DU-145
CHEMBL613508
 IC50 7.12 7.12 76.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 18.8 nM 7.73 Antiproliferative activity against human A375 cells after 48 hrs by SRB assay 22783954
PC-3 IC50 = 20.8 nM 7.68 Antiproliferative activity against human PC3 cells after 48 hrs by SRB assay 22783954
NON-PROTEIN TARGET IC50 = 22.4 nM 7.65 Antiproliferative activity against human paclitaxel-resistant PC3-TxR cells afte... 22783954
NON-PROTEIN TARGET IC50 = 24.2 nM 7.62 Antiproliferative activity against human WM164 cells after 48 hrs by SRB assay 22783954
LNCaP IC50 = 35.9 nM 7.45 Antiproliferative activity against human LNCAP cells after 48 hrs by SRB assay 22783954
DU-145 IC50 = 76.5 nM 7.12 Antiproliferative activity against human DU145 cells after 48 hrs by SRB assay 22783954

Literature References

PubMed DOI Target Context # Activities
22783954 10.1021/jm300564b Unchecked 3
22783954 10.1021/jm300564b PC-3 2
22783954 10.1021/jm300564b NON-PROTEIN TARGET 2
22783954 10.1021/jm300564b DU-145 1
22783954 10.1021/jm300564b LNCaP 1
22783954 10.1021/jm300564b A-375 1

Data from ChEMBL 36 via Core Engine