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Compound Detail

CHEMBL592974

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C[C@@H](C=O)[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 CHEMBL592974
Phase Preclinical
Structure Type MOL
InChI Key UWYAIHCHPIIVJC-SNBXBRBDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

646.9
MW (Da)
8.03
ALogP
9
HBA
0
HBD
105.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H54N4O5
MW 646.87
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 2.01

Activity Summary

IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.72 7.72 19.2 1
Jurkat
CHEMBL397
 IC50 7.7 7.7 20.2 1
HepG2
CHEMBL395
 IC50 7.58 7.58 26.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 19.2 nM 7.72 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19674909
Jurkat IC50 = 20.2 nM 7.7 Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay 19674909
HepG2 IC50 = 26.1 nM 7.58 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