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Compound Detail

CHEMBL502895

CRYPTOPHYCIN 16
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502895
Name CRYPTOPHYCIN 16
Phase Preclinical
Structure Type MOL
InChI Key ATKRDMWWPRZLSY-BJJCRNJMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

641.2
MW (Da)
4.49
ALogP
8
HBA
2
HBD
132.6
PSA (Ų)
0.32
QED
1
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 C34H41ClN2O8
MW 641.16
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 1.76

Activity Summary

IC50 3 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 9.52 9.52 0.3 1
LoVo
CHEMBL614721
 IC50 9.52 9.52 0.3 1
SK-OV-3
CHEMBL614925
 IC50 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.3 nM 9.52 Cytotoxicity against human KB cells 9090872
LoVo IC50 = 0.3 nM 9.52 Cytotoxicity against human LoVo cells 9090872
SK-OV-3 IC50 = 0.3 nM 9.52 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