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Compound Detail

CHEMBL4205367

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CCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cc(OC)c(O)c4c3C[C@H]3c5c(cc(OC)c(OC)c5-4)CCN3C)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205367
Phase Preclinical
Structure Type MOL
InChI Key FMHVXCNUMMULCI-MHZLTWQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

711.8
MW (Da)
6.58
ALogP
8
HBA
4
HBD
124.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H44F3N5O6
MW 711.78
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.69 4.69 20410.0 1
HepG2
CHEMBL395
 IC50 4.68 4.68 20690.0 1
HeLa
CHEMBL399
 IC50 4.49 4.49 32520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 20410.0 nM 4.69 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873
HepG2 IC50 = 20690.0 nM 4.68 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
HeLa IC50 = 32520.0 nM 4.49 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