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Compound Detail

CHEMBL317437

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COc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317437
Phase Preclinical
Structure Type MOL
InChI Key QVUKFXPEWGBGEI-BSCKFPSQSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
3.99
ALogP
3
HBA
1
HBD
62.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN2O3
MW 439.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.37

Activity Summary

IC50 3 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 10.19 9.365 0.1 2
HeLa S3
CHEMBL4296436
 IC50 10.19 10.19 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.065 nM 10.19 In vitro inhibition HeLa S3 cell growth by 50% after 72 hr. 10425104
HeLa S3 IC50 = 0.065 nM 10.19 Antiproliferative activity against human HeLaS3 cells assessed as reduction in c... 31376564
HeLa IC50 = 2.9 nM 8.54 In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr. 10425104

Literature References

PubMed DOI Target Context # Activities
10425104 10.1021/jm990094r Mus musculus 9
10425104 10.1021/jm990094r HeLa 2
31376564 10.1016/j.ejmech.2019.07.064 HeLa S3 1

Data from ChEMBL 36 via Core Engine