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Compound Detail

CHEMBL3288102

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COCn1c(CC(COCc2ccccc2)COCc2ccccc2)c(C)c(=O)n(COC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288102
Phase Preclinical
Structure Type MOL
InChI Key PMIMCRHLIAKVMN-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.12
ALogP
8
HBA
0
HBD
80.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O6
MW 482.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.52 6.52 300.0 1
WI-38
CHEMBL614391
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1
SW-620
CHEMBL612262
 IC50 6.3 6.3 500.0 1
K562
CHEMBL385
 IC50 6.22 6.22 600.0 1
BJ
CHEMBL614358
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 300.0 nM 6.52 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 24835982
WI-38 IC50 = 300.0 nM 6.52 Antiproliferative activity against human WI38 cells after 72 hrs by MTT assay 24835982
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 24835982
SW-620 IC50 = 500.0 nM 6.3 Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay 24835982
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... 24835982
K562 IC50 = 600.0 nM 6.22 Antiproliferative activity against apoptosis-resistant, Philadelphia chromosome-... 24835982
BJ IC50 = 5300.0 nM 5.28 Antiproliferative activity against human BJ cells after 72 hrs by PrestoBlue col... 24835982

Literature References

PubMed DOI Target Context # Activities
24835982 10.1016/j.bmcl.2014.04.079 K562 25
24835982 10.1016/j.bmcl.2014.04.079 SW-620 19
24835982 10.1016/j.bmcl.2014.04.079 MCF7 19
24835982 10.1016/j.bmcl.2014.04.079 WI-38 18
24835982 10.1016/j.bmcl.2014.04.079 HeLa 3
24835982 10.1016/j.bmcl.2014.04.079 NON-PROTEIN TARGET 2
24835982 10.1016/j.bmcl.2014.04.079 BJ 2
24835982 10.1016/j.bmcl.2014.04.079 HepG2 1
24835982 10.1016/j.bmcl.2014.04.079 MCR 1

Data from ChEMBL 36 via Core Engine