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Compound Detail

CHEMBL4210501

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COc1cc(NC(=O)/C=C/c2ccccc2)c2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210501
Phase Preclinical
Structure Type MOL
InChI Key MHDDDEJBWBZLAI-ZJVMWOEPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.82
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O5
MW 486.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.69

Activity Summary

IC50 3 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.42 4.42 37860.0 1
HepG2
CHEMBL395
 IC50 4.2 4.2 63370.0 1
HeLa
CHEMBL399
 IC50 4.13 4.13 74490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 37860.0 nM 4.42 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 29103873
HepG2 IC50 = 63370.0 nM 4.2 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29103873
HeLa IC50 = 74490.0 nM 4.13 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