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Compound Detail

CHEMBL4209748

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COc1cc(NC(=O)Nc2ccc(N3CCC(N)CC3)c(C(F)(F)F)c2)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209748
Phase Preclinical
Structure Type MOL
InChI Key WLPHIXYHSMYMOD-DEOSSOPVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
5.76
ALogP
8
HBA
4
HBD
121.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38F3N5O5
MW 641.69
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.54 4.54 28610.0 1
MGC-803
CHEMBL3706566
 IC50 4.49 4.49 32300.0 1
HeLa
CHEMBL399
 IC50 4.47 4.47 33740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 28610.0 nM 4.54 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
MGC-803 IC50 = 32300.0 nM 4.49 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873
HeLa IC50 = 33740.0 nM 4.47 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