Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL39346

DEMETHOXYFUMITREMORGIN C
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39346
Name DEMETHOXYFUMITREMORGIN C
Phase Preclinical
Structure Type MOL
InChI Key LQXCSIKDOISJTI-BZSNNMDCSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.93
ALogP
2
HBA
1
HBD
56.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.90

Activity Summary

IC50 14 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renal cell
CHEMBL614738
 IC50 4.61 4.61 24547.1 1
Panel leukemia (Carcinoma cell lines)
CHEMBL614083
 IC50 4.46 4.31 34673.7 2
Breast carcinoma cell
CHEMBL614026
 IC50 4.43 4.43 37153.5 1
K562
CHEMBL385
 IC50 4.39 4.39 41000.0 1
CNS cell
CHEMBL614782
 IC50 4.36 4.18 43651.6 2
Melanoma cell
CHEMBL614126
 IC50 4.32 4.32 47863.0 1
Prostate cell
CHEMBL614850
 IC50 4.3 4.3 50118.7 1
NSO
CHEMBL615003
 IC50 4.28 4.155 52480.8 2
Colon cell
CHEMBL614469
 IC50 4.27 4.145 53703.2 2
Ovarian carcinoma cell
CHEMBL614667
 IC50 4.15 4.15 70794.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renal cell IC50 = 24547.09 nM 4.61 Inhibitory activity against renal cell line 10780915
Panel leukemia (Carcinoma cell lines) IC50 = 34673.69 nM 4.46 Inhibitory activity against leukemia cell line 10780915
Breast carcinoma cell IC50 = 37153.52 nM 4.43 Inhibitory activity against breast cell line 10780915
K562 IC50 = 41000.0 nM 4.39 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 19256529
CNS cell IC50 = 43651.58 nM 4.36 Inhibitory activity against CNS cell line 10780915
Melanoma cell IC50 = 47863.01 nM 4.32 Inhibitory activity against melanoma cell line 10780915
Prostate cell IC50 = 50118.72 nM 4.3 Inhibitory activity against prostate cell line 10780915
NSO IC50 = 52480.75 nM 4.28 Inhibitory activity against NSL cell line 10780915
Colon cell IC50 = 53703.18 nM 4.27 Inhibitory activity against Colon cell line 10780915
Panel leukemia (Carcinoma cell lines) IC50 = 69183.1 nM 4.16 Inhibitory activity against leukemia cell line 10780915
Ovarian carcinoma cell IC50 = 70794.58 nM 4.15 Inhibitory activity against ovarian cell line 10780915
NSO IC50 = 93325.43 nM 4.03 Inhibitory activity against NSL cell line 10780915
Colon cell IC50 = 95499.26 nM 4.02 Inhibitory activity against Colon cell line 10780915
CNS cell IC50 = 100000.0 nM 4.0 Inhibitory activity against CNS cell line 10780915

Literature References

PubMed DOI Target Context # Activities
10780915 10.1021/jm9905662 3Y1 cell line 6
10780915 10.1021/jm9905662 Panel leukemia (Carcinoma cell lines) 2
10780915 10.1021/jm9905662 NSO 2
10780915 10.1021/jm9905662 Colon cell 2
10780915 10.1021/jm9905662 CNS cell 2
10780915 10.1021/jm9905662 Melanoma cell 2
10780915 10.1021/jm9905662 Ovarian carcinoma cell 2
10780915 10.1021/jm9905662 Renal cell 2
10780915 10.1021/jm9905662 Prostate cell 2
10780915 10.1021/jm9905662 Breast carcinoma cell 2
27865702 10.1016/j.bmcl.2016.11.013 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
19256529 10.1021/np800700e KB 1
19256529 10.1021/np800700e K562 1
19256529 10.1021/np800700e MCF7 1
19256529 10.1021/np800700e PC-12 1

Data from ChEMBL 36 via Core Engine