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Compound Detail

CHEMBL441018

CRYPTOPHYCIN A
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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)[C@H](C)CNC2=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441018
Name CRYPTOPHYCIN A
Phase Preclinical
Structure Type MOL
InChI Key PSNOPSMXOBPNNV-VVCTWANISA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

655.2
MW (Da)
4.73
ALogP
8
HBA
2
HBD
132.6
PSA (Ų)
0.31
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 C35H43ClN2O8
MW 655.19
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.74

Activity Summary

IC50 17 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 10.89 9.32 0.0 2
HCT-116
CHEMBL394
 IC50 10.57 10.57 0.0 1
B16-F10
CHEMBL612656
 IC50 10.52 10.52 0.0 1
KB
CHEMBL398
 IC50 10.46 10.46 0.0 1
Homo sapiens
CHEMBL372
 IC50 9.62 9.62 0.2 1
MCF7
CHEMBL387
 IC50 8.05 8.05 9.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1
Tubulin
CHEMBL2095182
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 0.013 nM 10.89 Inhibitory activity against MCF7-ADR cells after 72 hr cell growth 12639575
HCT-116 IC50 = 0.027 nM 10.57 Inhibitory activity against HCT116 cells after 24 hr cell growth 12639575
B16-F10 IC50 = 0.03 nM 10.52 Cytotoxic activity against B16F10 mouse melanoma cells -
KB IC50 = 0.035 nM 10.46 Cytotoxic activity against KBV vinblastine resistant KB cells -
Homo sapiens IC50 = 0.24 nM 9.62 Antiproliferative activity was evaluated by the 72 hr MTT cell viability assay u... 9990459
MCF7 IC50 = 9.0 nM 8.05 In vitro inhibitory activity of compound against induced cytotoxicity in MCF-7 c... 15214797
NCI/ADR-RES IC50 = 18.0 nM 7.75 In vitro inhibitory activity of compound against induced cytotoxicity in multidr... 15214797
Unchecked IC50 = 3400.0 nM 5.47 In vitro inhibitory activity of compound against microtubule polymerization in a... 15214797
Tubulin IC50 = 3700.0 nM 5.43 Concentration required to reduce the amount of pelleted tubulin 12639575

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00182-5 KB 3
15214797 10.1021/jm030555f Unchecked 2
- 10.1016/0960-894X(96)00182-5 HT-29 1
15332864 10.1021/np0499665 KB 1
9090872 10.1021/np960700a LoVo 1
9090872 10.1021/np960700a KB 1
15214797 10.1021/jm030555f NCI/ADR-RES 1
15214797 10.1021/jm030555f MCF7 1
12639575 10.1016/s0960-894x(02)01023-5 HCT-116 1
12639575 10.1016/s0960-894x(02)01023-5 NCI/ADR-RES 1
12639575 10.1016/s0960-894x(02)01023-5 MCF7S 1
12639575 10.1016/s0960-894x(02)01023-5 Tubulin 1
9990459 10.1016/s0960-894x(98)00682-9 Homo sapiens 1
- 10.1016/0960-894X(96)00182-5 DA-3 cell line 1
- 10.1016/0960-894X(96)00182-5 B16-F10 1
14736249 10.1021/jm030278c NCI/ADR-RES 1
14736249 10.1021/jm030278c MCF7 1
14736249 10.1021/jm030278c Tubulin alpha chain 1
9873466 10.1016/s0960-894x(98)00356-4 B16 1
9873466 10.1016/s0960-894x(98)00356-4 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine