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Compound Detail

CHEMBL592973

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C=C(COC)[C@@H]1CC[C@]2(COC(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592973
Phase Preclinical
Structure Type MOL
InChI Key RPBSYSAPQFDVPH-WBMLBBONSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

660.9
MW (Da)
8.40
ALogP
9
HBA
0
HBD
97.5
PSA (Ų)
0.29
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 C39H56N4O5
MW 660.90
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 1.89

Activity Summary

IC50 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 7.79 7.79 16.2 1
HepG2
CHEMBL395
 IC50 7.71 7.71 19.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 16.2 nM 7.79 Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay 19674909
HepG2 IC50 = 19.6 nM 7.71 Cytotoxicity against human HepG2 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