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Compound Detail

CHEMBL3771200

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COc1cccc(-c2cccc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3771200
Phase Preclinical
Structure Type MOL
InChI Key FIQOIHVQOBHRSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
5.89
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.31
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 C30H31N3O5
MW 513.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.55 6.55 280.0 1
UMSCC22B
CHEMBL612798
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 280.0 nM 6.55 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 7... 26745854
UMSCC22B IC50 = 1000.0 nM 6.0 Antiproliferative activity against human UMSCC22B cells assessed as inhibition o... 36549397

Literature References

PubMed DOI Target Context # Activities
26745854 10.1021/acs.jmedchem.5b01354 B-raf/RAF proto-oncogene serine/threonine-protein kinase 4
26745854 10.1021/acs.jmedchem.5b01354 Heat shock protein HSP90 2
26745854 10.1021/acs.jmedchem.5b01354 A549 1
36549397 10.1016/j.bmcl.2022.129111 UMSCC22B 1

Data from ChEMBL 36 via Core Engine