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Compound Detail

CHEMBL226880

DICTYOSTATIN
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C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226880
Name DICTYOSTATIN
Phase Preclinical
Structure Type MOL
InChI Key OFPZNTXZCGKCMU-VXBOPZJTSA-N
6
Targets
16
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.8
MW (Da)
5.14
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H52O6
MW 532.76
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.59

Activity Summary

IC50 16 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 9.1 8.88 0.8 4
PANC-1
CHEMBL614139
 IC50 8.47 8.425 3.4 4
ASPC1
CHEMBL612588
 IC50 8.21 8.13 6.2 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.18 8.095 6.6 2
NCI/ADR-RES
CHEMBL613829
 IC50 8.18 8.18 6.6 1
NCI
CHEMBL614877
 IC50 8.01 8.01 9.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2949.36 ng.hr.mL-1 Mus musculus
AUC 3327.09 ng.hr.mL-1 Mus musculus
Fu 0.005 - Mus musculus
Fu 0.009 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 0.8 nM 9.1 Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay 17336522
DLD-1 IC50 = 0.8 nM 9.1 Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay 18081257
DLD-1 IC50 = 2.2 nM 8.66 Growth inhibition of human DLD1 cells after 72 hrs by MTT assay 19022679
DLD-1 IC50 = 2.2 nM 8.66 Cytotoxicity against taxol-sensitive human DLD1 cells after 72 hrs by MTT assay 18951787
PANC-1 IC50 = 3.4 nM 8.47 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 17336522
PANC-1 IC50 = 3.4 nM 8.47 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 18081257
PANC-1 IC50 = 4.2 nM 8.38 Growth inhibition of human PANC1 cells after 72 hrs by MTT assay 19022679
PANC-1 IC50 = 4.2 nM 8.38 Cytotoxicity against taxol-sensitive human PANC1 cells after 72 hrs by MTT assay 18951787
ASPC1 IC50 = 6.2 nM 8.21 Growth inhibition of human AsPC1 cells after 72 hrs by MTT assay 19022679
ASPC1 IC50 = 6.2 nM 8.21 Cytotoxicity against taxol-sensitive human AsPC1 cells after 72 hrs by MTT assay 18951787
NON-PROTEIN TARGET IC50 = 6.6 nM 8.18 Growth inhibition of paclitaxel-resistant human NCI/ADR cells after 72 hrs by MT... 19022679
NCI/ADR-RES IC50 = 6.6 nM 8.18 Cytotoxicity against taxol-resistant human NCI/ADR-RES cells after 72 hrs by MTT... 18951787
ASPC1 IC50 = 9.0 nM 8.05 Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay 17336522
ASPC1 IC50 = 9.0 nM 8.05 Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay 18081257
NCI IC50 = 9.8 nM 8.01 Cytotoxicity against human Taxol-adriamycin-resistant NCI cells after 72 hrs by ... 17336522
NON-PROTEIN TARGET IC50 = 9.8 nM 8.01 Cytotoxicity against taxol-resistant human NCI/ADR cells after 72 hrs by MTT ass... 18081257

Literature References

PubMed DOI Target Context # Activities
24900764 10.1021/ml400233e Brain 4
24900764 10.1021/ml400233e Plasma 4
19022679 10.1016/j.bmc.2008.10.084 PANC-1 4
17542572 10.1021/jm061385k Unchecked 2
24900764 10.1021/ml400233e Unchecked 2
18081257 10.1021/np070547s DLD-1 1
18951787 10.1016/j.bmcl.2008.09.109 DLD-1 1
18951787 10.1016/j.bmcl.2008.09.109 ASPC1 1
19022679 10.1016/j.bmc.2008.10.084 DLD-1 1
19022679 10.1016/j.bmc.2008.10.084 ASPC1 1
18081257 10.1021/np070547s NON-PROTEIN TARGET 1
18081257 10.1021/np070547s PANC-1 1
17542572 10.1021/jm061385k HeLa 1
18081257 10.1021/np070547s ASPC1 1
17336522 10.1016/j.bmcl.2007.02.031 NCI 1
17336522 10.1016/j.bmcl.2007.02.031 PANC-1 1
17336522 10.1016/j.bmcl.2007.02.031 DLD-1 1
17336522 10.1016/j.bmcl.2007.02.031 ASPC1 1
17542572 10.1021/jm061385k 1A9/ptx-22 1
17542572 10.1021/jm061385k 1A9/ptx-10 1

Data from ChEMBL 36 via Core Engine