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Compound Detail

CHEMBL2036337

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COc1cc(/C=C2\CSC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036337
Phase Preclinical
Structure Type MOL
InChI Key AKXBYDPKCCRYOP-ZEELXFFVSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.52
ALogP
8
HBA
0
HBD
72.5
PSA (Ų)
0.52
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 C25H28O7S
MW 472.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.05

Activity Summary

IC50 5 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 6.11 160.0 2
HT-29
CHEMBL384
 IC50 6.58 6.58 260.0 1
PC-3
CHEMBL390
 IC50 6.55 6.55 280.0 1
PANC-1
CHEMBL614139
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... 24960549
HT-29 IC50 = 260.0 nM 6.58 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 280.0 nM 6.55 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 700.0 nM 6.16 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
NON-PROTEIN TARGET IC50 = 3820.0 nM 5.42 Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... 24960549

Literature References

PubMed DOI Target Context # Activities
22551677 10.1016/j.ejmech.2012.04.005 PC-3 3
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 2
22551677 10.1016/j.ejmech.2012.04.005 HT-29 2
24960549 10.1021/jm401352a NON-PROTEIN TARGET 2
29466778 10.1016/j.ejmech.2018.02.008 Peritoneal macrophage 2
22551677 10.1016/j.ejmech.2012.04.005 Unchecked 1
22551677 10.1016/j.ejmech.2012.04.005 Mitogen-activated protein kinase; ERK1/ERK2 1
24960549 10.1021/jm401352a NB-4 1

Data from ChEMBL 36 via Core Engine