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Compound Detail

CHEMBL5274218

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COc1ccc(/C=C/C(=O)NCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274218
Phase Preclinical
Structure Type MOL
InChI Key PLCQMIVLLISRQD-FOWTUZBSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

722.9
MW (Da)
4.83
ALogP
12
HBA
2
HBD
160.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H46N8O6
MW 722.85
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.89 4.89 13010.0 1
HepG2
CHEMBL395
 IC50 4.86 4.86 13680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 13010.0 nM 4.89 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37011445
HepG2 IC50 = 13680.0 nM 4.86 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37011445

Literature References

PubMed DOI Target Context # Activities
37011445 10.1016/j.bmc.2023.117263 MDA-MB-231 1
37011445 10.1016/j.bmc.2023.117263 A549 1
37011445 10.1016/j.bmc.2023.117263 MCF7 1
37011445 10.1016/j.bmc.2023.117263 HepG2 1

Data from ChEMBL 36 via Core Engine