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Compound Detail

CHEMBL374683

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CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)n[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374683
Phase Preclinical
Structure Type MOL
InChI Key HSNDSZHCCGPCKL-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
82.7
PSA (Ų)
0.52
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 C21H20N2O5
MW 380.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.03

Activity Summary

IC50 10 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.05 9.05 0.9 1
NCI-H460
CHEMBL396
 IC50 9.0 9.0 1.0 1
PC-3
CHEMBL390
 IC50 8.96 8.96 1.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.8 8.76 1.6 2
ACHN
CHEMBL614519
 IC50 8.8 8.8 1.6 1
NCI-H69
CHEMBL614805
 IC50 8.8 8.8 1.6 1
HCT-15
CHEMBL612263
 IC50 8.72 8.72 1.9 1
H69AR
CHEMBL5209893
 IC50 8.6 8.6 2.5 1
HT-29
CHEMBL384
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.9 nM 9.05 Cytotoxicity against human HeLa cells 17286393
NCI-H460 IC50 = 1.0 nM 9.0 Inhibition of proliferation of human H460 cells 17286393
PC-3 IC50 = 1.1 nM 8.96 Cytotoxicity against human PC3 cells 17286393
NON-PROTEIN TARGET IC50 = 1.6 nM 8.8 Antiproliferative activity against drug sensitive Messa cell line by Alamar Blue... 17286393
ACHN IC50 = 1.6 nM 8.8 Antiproliferative activity against drug resistant ACHN cell line expressing MDR1... 17286393
NCI-H69 IC50 = 1.6 nM 8.8 Antiproliferative activity against drug sensitive NCI-H69 cell line by Alamar Bl... 17286393
NON-PROTEIN TARGET IC50 = 1.9 nM 8.72 Antiproliferative activity against drug resistant Messa/DX5 cell line expressing... 17286393
HCT-15 IC50 = 1.9 nM 8.72 Antiproliferative activity against drug resistant HCT15 cell line expressing MDR... 17286393
H69AR IC50 = 2.5 nM 8.6 Antiproliferative activity against drug resistant H69AR cell line expressing MRP... 17286393
HT-29 IC50 = 3.0 nM 8.52 Cytotoxicity against human HT29 cells 17286393

Literature References

PubMed DOI Target Context # Activities
17286393 10.1021/jm061348t NON-PROTEIN TARGET 2
17286393 10.1021/jm061348t NCI-H460 1
17286393 10.1021/jm061348t HT-29 1
17286393 10.1021/jm061348t PC-3 1
17286393 10.1021/jm061348t HeLa 1
17286393 10.1021/jm061348t HCT-15 1
17286393 10.1021/jm061348t ACHN 1
17286393 10.1021/jm061348t NCI-H69 1
17286393 10.1021/jm061348t H69AR 1

Data from ChEMBL 36 via Core Engine