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Compound Detail

CHEMBL452431

CRYPTOPHYCIN 176
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CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452431
Name CRYPTOPHYCIN 176
Phase Preclinical
Structure Type MOL
InChI Key ZOBPQYRFOOKIQZ-JZZSZVNESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

627.1
MW (Da)
4.19
ALogP
8
HBA
3
HBD
143.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H39ClN2O8
MW 627.13
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.94

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.89 8.89 1.3 1
LoVo
CHEMBL614721
 IC50 8.89 8.89 1.3 1
SK-OV-3
CHEMBL614925
 IC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1.3 nM 8.89 Cytotoxicity against human KB cells 9090872
SK-OV-3 IC50 = 1.3 nM 8.89 Cytotoxicity against human SKOV3 cells 9090872
LoVo IC50 = 1.3 nM 8.89 Cytotoxicity against human LoVo cells 9090872

Literature References

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

Data from ChEMBL 36 via Core Engine