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Compound Detail

CHEMBL367124

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C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O)O[C@@H]3C[C@@]4(COC(=O)CCc5ccccc5)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367124
Phase Preclinical
Structure Type MOL
InChI Key JKKIILVFXOOKMY-PEQHAOOPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

751.0
MW (Da)
4.66
ALogP
12
HBA
3
HBD
159.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H54N2O9S
MW 750.96
Aromatic Rings 1
Heavy Atoms 53
NP-Likeness 2.27

Activity Summary

IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.33 5.33 4731.0 1
LoVo
CHEMBL614721
 IC50 5.32 5.32 4836.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4731.0 nM 5.33 Concentration required for 50% growth inhibition of human A549 cancer cell lines... 15689169
LoVo IC50 = 4836.0 nM 5.32 Concentration required for 50% growth inhibition of human LoVo cancer cell lines... 15689169

Literature References

PubMed DOI Target Context # Activities
15689169 10.1021/jm049405a NON-PROTEIN TARGET 1
15689169 10.1021/jm049405a U373 MG 1
15689169 10.1021/jm049405a HCT-15 1
15689169 10.1021/jm049405a LoVo 1
15689169 10.1021/jm049405a A549 1
15689169 10.1021/jm049405a Mus musculus 1
15689169 10.1021/jm049405a Sus scrofa 1

Data from ChEMBL 36 via Core Engine