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Compound Detail

CHEMBL492459

CRYPTOPHYCIN 46
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COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492459
Name CRYPTOPHYCIN 46
Phase Preclinical
Structure Type MOL
InChI Key QLGFKEFRTAOKJU-FDUWFYLVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

639.2
MW (Da)
5.31
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H43ClN2O7
MW 639.19
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 1.56

Activity Summary

IC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.12 6.12 750.0 1
LoVo
CHEMBL614721
 IC50 6.12 6.12 750.0 1
SK-OV-3
CHEMBL614925
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 750.0 nM 6.12 Cytotoxicity against human KB cells 9090872
LoVo IC50 = 750.0 nM 6.12 Cytotoxicity against human LoVo cells 9090872
SK-OV-3 IC50 = 750.0 nM 6.12 Cytotoxicity against human SKOV3 cells 9090872

Literature References

PubMed DOI Target Context # Activities
9090872 10.1021/np960700a KB 1
9090872 10.1021/np960700a LoVo 1
9090872 10.1021/np960700a SK-OV-3 1

Data from ChEMBL 36 via Core Engine