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Compound Detail

CHEMBL502127

CALACTIN
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C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502127
Name CALACTIN
Phase Preclinical
Structure Type MOL
InChI Key OWPWFVVPBYFKBG-SXDHXEJRSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
2.00
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H40O9
MW 532.63
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.57

Activity Summary

IC50 15 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.7 6.565 20.0 2
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.68 7.19 20.7 2
MCF7
CHEMBL387
 IC50 7.4 7.05 40.0 2
KB
CHEMBL398
 IC50 7.38 7.38 41.3 1
LoVo
CHEMBL614721
 IC50 7.3 7.3 50.0 1
BXPC-3
CHEMBL614530
 IC50 7.1 7.1 80.0 1
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1
NCI-H187
CHEMBL2366276
 IC50 6.46 6.46 345.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Calu-1
CHEMBL613505
 IC50 6.3 6.3 500.0 1
U-251
CHEMBL615022
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19555122
A549 IC50 = 20.0 nM 7.7 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 19555122
NON-PROTEIN TARGET IC50 = 20.7 nM 7.68 Cytotoxicity against human BC cells by SRB assay 16933890
MCF7 IC50 = 40.0 nM 7.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19555122
KB IC50 = 41.3 nM 7.38 Cytotoxicity against human KB cells by SRB assay 16933890
LoVo IC50 = 50.0 nM 7.3 Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay 19555122
BXPC-3 IC50 = 80.0 nM 7.1 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 19555122
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 19555122
HeLa IC50 = 200.0 nM 6.7 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629433
NCI-H187 IC50 = 345.0 nM 6.46 Cytotoxicity against human NCI-H187 cells by SRB assay 16933890
Unchecked IC50 = 400.0 nM 6.4 Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based... 19555122
Calu-1 IC50 = 500.0 nM 6.3 Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 900.0 nM 6.05 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433
PC-3 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30629433

Literature References

PubMed DOI Target Context # Activities
16989527 10.1021/np060228l NON-PROTEIN TARGET 3
16989527 10.1021/np060228l Unchecked 2
19555122 10.1021/np800810f PC-3 1
30629433 10.1021/acs.jnatprod.8b00630 U-251 1
26323871 10.1016/j.bmcl.2015.08.044 Staphylococcus aureus 1
26323871 10.1016/j.bmcl.2015.08.044 Bacillus subtilis 1
26323871 10.1016/j.bmcl.2015.08.044 Escherichia coli 1
19555122 10.1021/np800810f Unchecked 1
19555122 10.1021/np800810f NON-PROTEIN TARGET 1
19555122 10.1021/np800810f MCF7 1
19555122 10.1021/np800810f A549 1
19555122 10.1021/np800810f LoVo 1
19555122 10.1021/np800810f BXPC-3 1
16252914 10.1021/np0501740 A549 1
16933890 10.1021/np060249f NCI-H187 1
16933890 10.1021/np060249f NON-PROTEIN TARGET 1
16933890 10.1021/np060249f KB 1
16933890 10.1021/np060249f Plasmodium falciparum 1
16252914 10.1021/np0501740 HepG2 1
16252914 10.1021/np0501740 MCF7 1

Data from ChEMBL 36 via Core Engine