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Compound Detail

CHEMBL607803

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C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607803
Phase Preclinical
Structure Type MOL
InChI Key GFHRDOULHCBZBZ-KZDAZGORSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
7.53
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H46N2O2
MW 502.74
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.30

Activity Summary

IC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.77 8.77 1.7 1
Jurkat
CHEMBL397
 IC50 8.64 8.64 2.3 1
HeLa
CHEMBL399
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1.7 nM 8.77 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 19674909
Jurkat IC50 = 2.3 nM 8.64 Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay 19674909
HeLa IC50 = 3.0 nM 8.52 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19674909

Literature References

PubMed DOI Target Context # Activities
19674909 10.1016/j.bmc.2009.07.050 HepG2 1
19674909 10.1016/j.bmc.2009.07.050 Jurkat 1
19674909 10.1016/j.bmc.2009.07.050 HeLa 1

Data from ChEMBL 36 via Core Engine