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Compound Detail

CHEMBL4212136

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COc1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(c1OC(=O)Nc1ccc(C(F)(F)F)cc1)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212136
Phase Preclinical
Structure Type MOL
InChI Key AWZDDWCHQYJMPD-VWLOTQADSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

730.7
MW (Da)
8.76
ALogP
7
HBA
3
HBD
110.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32F6N4O6
MW 730.66
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -0.12

Activity Summary

IC50 3 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.41 4.41 39320.0 1
HepG2
CHEMBL395
 IC50 4.36 4.36 44110.0 1
HeLa
CHEMBL399
 IC50 4.32 4.32 47670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 39320.0 nM 4.41 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873
HepG2 IC50 = 44110.0 nM 4.36 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
HeLa IC50 = 47670.0 nM 4.32 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29103873

Literature References

PubMed DOI Target Context # Activities
29103873 10.1016/j.bmc.2017.10.027 HepG2 1
29103873 10.1016/j.bmc.2017.10.027 HeLa 1
29103873 10.1016/j.bmc.2017.10.027 MGC-803 1

Data from ChEMBL 36 via Core Engine