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Compound Detail

CHEMBL279014

LUCANTHONE
🧪 Phase II
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🧪 Phase II
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279014
Name LUCANTHONE
Phase Phase II
Structure Type MOL
InChI Key FBQPGGIHOFZRGH-UHFFFAOYSA-N

Known Names

Lucanthone Lucantona
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

340.5
MW (Da)
4.48
ALogP
4
HBA
1
HBD
32.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1962

Extended Properties

Molecular Formula C20H24N2OS
MW 340.49
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.38

Activity Summary

IC50 12 meas. best 5.3
Kd 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 Kd 7.05 7.05 89.0 1
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 IC50 5.3 5.3 5000.0 2
HCC1937
CHEMBL1075458
 IC50 5.24 5.24 5700.0 1
HCC1954
CHEMBL1075459
 IC50 5.24 5.24 5700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 5.24 5700.0 2
MDA-MB-231
CHEMBL400
 IC50 5.24 5.24 5700.0 1
BT-474
CHEMBL614529
 IC50 5.24 5.24 5700.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.24 5.24 5700.0 1
Microtubule-associated protein tau
CHEMBL1293224
 IC50 4.96 4.96 10900.0 1
Vero 76
CHEMBL4296509
 IC50 4.91 4.91 12400.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair nuclease/redox regulator APEX1 Kd = 89.0 nM 7.05 Binding affinity to full length human APE1 expressed in Escherichia coli BL21/DE... 28161249
DNA repair nuclease/redox regulator APEX1 IC50 = 5000.0 nM 5.3 Inhibition of human APE1 after 25 mins by fluorescence assay 25280182
DNA repair nuclease/redox regulator APEX1 IC50 = 5000.0 nM 5.3 Inhibition of full length human APE1 expressed in Escherichia coli BL21/DE3 asse... 28161249
MDA-MB-231 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25699157
HCC1954 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HCC1954 cells after 72 hrs by MTT assay 25699157
BT-474 IC50 = 5700.0 nM 5.24 Cytotoxicity against human BT474 cells after 72 hrs by MTT assay 25699157
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 Cytotoxicity against human SKBR3 cells after 72 hrs by MTT assay 25699157
MDA-MB-435 IC50 = 5700.0 nM 5.24 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 25699157
HCC1937 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HCC1937 cells after 72 hrs by MTT assay 25699157
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 Cytotoxicity against human BT20 cells after 72 hrs by MTT assay 25699157
Microtubule-associated protein tau IC50 = 10900.0 nM 4.96 Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL2... 36753881
Vero 76 IC50 = 12400.0 nM 4.91 Cytotoxicity against green monkey Vero 76 cells incubated for 48 to 96 hrs by cr... 36753881
Amyloid-beta precursor protein IC50 = 24000.0 nM 4.62 Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for... 36753881

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
25699157 10.1021/ml500348p NON-PROTEIN TARGET 2
28161249 10.1016/j.bmc.2017.01.028 DNA repair nuclease/redox regulator APEX1 2
25699157 10.1021/ml500348p HCC1937 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent serotonin transporter 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
6887199 10.1021/jm00363a007 P388 1
36753881 10.1016/j.ejmech.2023.115169 Vero 76 1
25699157 10.1021/ml500348p BT-474 1
25699157 10.1021/ml500348p HCC1954 1
25699157 10.1021/ml500348p MDA-MB-231 1
25280182 10.1021/jm500865u DNA repair nuclease/redox regulator APEX1 1
20020916 10.1080/15376510701857262 Phospholipidosis 1
7069701 10.1021/jm00345a006 Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine