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Compound Detail

CHEMBL5596803

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COC1=CC2[C@@H]3Cc4c(Br)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596803
Phase Preclinical
Structure Type MOL
InChI Key PHKNOXCRUVPZOB-SHGASUJCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
2.78
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22BrNO4
MW 408.29
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.05

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.48 4.48 32980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 32980.0 nM 4.48 Antiproliferative activity against human K562 cells by CCK8 assay 37939862

Literature References

PubMed DOI Target Context # Activities
37939862 10.1016/j.bmcl.2023.129545 HepG2 1
37939862 10.1016/j.bmcl.2023.129545 K562 1
37939862 10.1016/j.bmcl.2023.129545 MCF7 1
37939862 10.1016/j.bmcl.2023.129545 MDA-MB-231 1
37939862 10.1016/j.bmcl.2023.129545 A549 1
37939862 10.1016/j.bmcl.2023.129545 PANC-1 1

Data from ChEMBL 36 via Core Engine