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Compound Detail

CHEMBL607799

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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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 CHEMBL607799
Phase Preclinical
Structure Type MOL
InChI Key BCFOEQUSQTUMAU-KUWYHPFGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
8.07
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H52N2O4
MW 564.81
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.26

Activity Summary

IC50 3 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.37 8.37 4.3 1
HeLa
CHEMBL399
 IC50 8.09 8.09 8.2 1
Jurkat
CHEMBL397
 IC50 8.0 8.0 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4.3 nM 8.37 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 19674909
HeLa IC50 = 8.2 nM 8.09 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19674909
Jurkat IC50 = 9.9 nM 8.0 Cytotoxicity against human Jurkat cells after 72 hrs by XTT 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