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Compound Detail

CHEMBL567015

DENDROGENIN A
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCc4cnc[nH]4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567015
Name DENDROGENIN A
Phase Preclinical
Structure Type MOL
InChI Key AVFNYTPENXWWCA-BULFVYHESA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

513.8
MW (Da)
6.12
ALogP
4
HBA
4
HBD
81.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H55N3O2
MW 513.81
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.68

Activity Summary

IC50 17 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 6.38 6.38 420.0 1
B16-F10
CHEMBL612656
 IC50 6.17 6.17 680.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.13 5.8833 740.0 3
U-937
CHEMBL612794
 IC50 6.1 6.1 790.0 2
HCT-8
CHEMBL613510
 IC50 6.05 6.05 890.0 1
NB-4
CHEMBL614188
 IC50 5.88 5.88 1320.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.87 5.87 1350.0 1
P19
CHEMBL614064
 IC50 5.75 5.685 1800.0 2
SK-MEL-28
CHEMBL614919
 IC50 5.67 5.67 2120.0 1
SK-N-SH
CHEMBL614924
 IC50 5.65 5.65 2240.0 1
MCF7
CHEMBL387
 IC50 5.64 5.64 2310.0 1
A549
CHEMBL392
 IC50 5.59 5.59 2560.0 1
KG-1
CHEMBL612264
 IC50 5.26 5.26 5530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 420.0 nM 6.38 Cytotoxicity against human SW620 cells after 72 hrs by trypan blue exclusion ass... 19821610
B16-F10 IC50 = 680.0 nM 6.17 Cytotoxicity against mouse B16F10 cells after 72 hrs by trypan blue exclusion as... 19821610
NON-PROTEIN TARGET IC50 = 740.0 nM 6.13 Cytotoxicity against human U87 cells after 72 hrs by trypan blue exclusion assay 19821610
U-937 IC50 = 800.0 nM 6.1 Cytotoxicity against human U937 cells after 3 days by trypan blue exclusion assa... 19821610
U-937 IC50 = 790.0 nM 6.1 Cytotoxicity against human U937 cells after 72 hrs by trypan blue exclusion assa... 19821610
HCT-8 IC50 = 890.0 nM 6.05 Cytotoxicity against human HCT8 cells after 72 hrs by trypan blue exclusion assa... 19821610
NON-PROTEIN TARGET IC50 = 1280.0 nM 5.89 Cytotoxicity against mouse TSA cells after 72 hrs by trypan blue exclusion assay 19821610
NB-4 IC50 = 1320.0 nM 5.88 Cytotoxicity against human NB4 cells after 72 hrs by trypan blue exclusion assay 19821610
SH-SY5Y IC50 = 1350.0 nM 5.87 Cytotoxicity against human SH-SY5Y cells after 72 hrs by trypan blue exclusion a... 19821610
P19 IC50 = 1800.0 nM 5.75 Cytotoxicity against mouse P19 cells after 72 hrs by trypan blue exclusion assay 19821610
SK-MEL-28 IC50 = 2120.0 nM 5.67 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by trypan blue exclusion... 19821610
SK-N-SH IC50 = 2240.0 nM 5.65 Cytotoxicity against human SK-N-SH cells after 72 hrs by trypan blue exclusion a... 19821610
MCF7 IC50 = 2310.0 nM 5.64 Cytotoxicity against human MCF7 cells after 72 hrs by trypan blue exclusion assa... 19821610
NON-PROTEIN TARGET IC50 = 2320.0 nM 5.63 Cytotoxicity against mouse Neuro2a cells after 72 hrs by trypan blue exclusion a... 19821610
P19 IC50 = 2400.0 nM 5.62 Cytotoxicity against mouse P19 cells after 3 days by trypan blue exclusion assay 19821610
A549 IC50 = 2560.0 nM 5.59 Cytotoxicity against human A549 cells after 72 hrs by trypan blue exclusion assa... 19821610
KG-1 IC50 = 5530.0 nM 5.26 Cytotoxicity against human KG1 cells after 72 hrs by trypan blue exclusion assay 19821610

Literature References

PubMed DOI Target Context # Activities
19821610 10.1021/jm901063e SK-MEL-28 9
19821610 10.1021/jm901063e MCF7 8
19821610 10.1021/jm901063e U-937 5
19821610 10.1021/jm901063e P19 5
19821610 10.1021/jm901063e NON-PROTEIN TARGET 3
19821610 10.1021/jm901063e B16-F10 1
19821610 10.1021/jm901063e SK-N-SH 1
19821610 10.1021/jm901063e SW-620 1
19821610 10.1021/jm901063e A549 1
19821610 10.1021/jm901063e SH-SY5Y 1
19821610 10.1021/jm901063e NB-4 1
19821610 10.1021/jm901063e KG-1 1
19821610 10.1021/jm901063e HCT-8 1

Data from ChEMBL 36 via Core Engine