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Compound Detail

CHEMBL441260

DEHYDROLEUCODIN
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C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441260
Name DEHYDROLEUCODIN
Phase Preclinical
Structure Type MOL
InChI Key SKNVIAFTENCNGB-BPNCWPANSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.34
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H16O3
MW 244.29
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.09

Activity Summary

IC50 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 5.3 5.3 5000.0 1
KB
CHEMBL398
 IC50 5.28 5.28 5300.0 1
HeLa S3
CHEMBL4296436
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.63 4.63 23600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 15.0 nM 7.82 Inhibition of human placental microsome CYP19 20413308
MCF7 IC50 = 5000.0 nM 5.3 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 27057812
KB IC50 = 5300.0 nM 5.28 Cytotoxicity against human KB cells assessed as decrease in cell viability after... 27057812
HeLa S3 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HeLaS3 cells assessed as decrease in cell viability a... 27057812
Unchecked IC50 = 23600.0 nM 4.63 Inhibition of PI3K/AKT signalling pathway in human MM121224 cells stably express... 36351173

Literature References

PubMed DOI Target Context # Activities
8021651 10.1021/np50106a010 Rattus norvegicus 6
27057812 10.1021/acs.jnatprod.5b00383 MOLM-13 6
27057812 10.1021/acs.jnatprod.5b00383 Unchecked 4
27057812 10.1021/acs.jnatprod.5b00383 HL-60 2
36351173 10.1021/acs.jnatprod.2c00471 Unchecked 2
27057812 10.1021/acs.jnatprod.5b00383 THP-1 2
27057812 10.1021/acs.jnatprod.5b00383 TUR 2
27057812 10.1021/acs.jnatprod.5b00383 U-937 2
27057812 10.1021/acs.jnatprod.5b00383 Kasumi 1 2
27057812 10.1021/acs.jnatprod.5b00383 KG-1 2
27057812 10.1021/acs.jnatprod.5b00383 MV4-11 2
2095374 10.1021/np50070a004 Rattus norvegicus 2
15537359 10.1021/jm049937r Nuclear factor NF-kappa-B complex 2
1619619 10.1021/jm00091a013 Rattus norvegicus 1
27057812 10.1021/acs.jnatprod.5b00383 PBMC 1
27057812 10.1021/acs.jnatprod.5b00383 Bone marrow cell 1
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1
27057812 10.1021/acs.jnatprod.5b00383 MCF7 1
27057812 10.1021/acs.jnatprod.5b00383 HeLa S3 1
27057812 10.1021/acs.jnatprod.5b00383 KB 1

Data from ChEMBL 36 via Core Engine