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Compound Detail

CHEMBL285855

FANTOFARONE
🧪 Phase II
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🧪 Phase II
COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285855
Name FANTOFARONE
Phase Phase II
Structure Type MOL
InChI Key ITAMRBIZWGDOHW-UHFFFAOYSA-N

Known Names

Fantofarona Fantofarone SR 33557 SR-33557
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
4
Known Names

Molecular Properties

550.7
MW (Da)
5.86
ALogP
7
HBA
0
HBD
69.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -arone

Extended Properties

Molecular Formula C31H38N2O5S
MW 550.72
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.03

Activity Summary

IC50 11 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.21 9.21 0.6 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2529
 IC50 8.85 7.835 1.4 2
Rattus norvegicus
CHEMBL376
 IC50 8.25 8.25 5.6 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 IC50 7.66 6.355 22.0 4
P388/ADR
CHEMBL614218
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.61 nM 9.21 Inhibitory concentration of [3H]- nitrendipine binding against guinea pig cerebr... 8496910
Unchecked IC50 = 0.61 nM 9.21 Displacement of [3H]nitrendipine binding to L-type calcium channel of Guinea pig... 1552511
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 1.4 nM 8.85 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mo... -
Rattus norvegicus IC50 = 5.6 nM 8.25 Inhibition of [Ca2+] induced contraction of K+ depolarized rat aorta by 50% 8496910
Rattus norvegicus IC50 = 5.6 nM 8.25 Molar concentration required to block [Ca2+] induced contraction of K+ depolariz... 1552511
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 22.0 nM 7.66 Inhibition of L-type calcium channel measured using whole-cell patch clamp in ra... 22761000
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 22.0 nM 7.66 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in ra... -
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 150.0 nM 6.82 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mo... -
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 9000.0 nM 5.05 Inhibition of L-type calcium channel measured using whole-cell patch clamp in ra... 22761000
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 9000.0 nM 5.05 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in ra... -
P388/ADR IC50 = 30000.0 nM 4.52 Reversal of ABCB1 mediated doxorubicin-resistance in mouse P388/ADR cells assess... 35751979

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
22761000 10.1002/jat.2784 Voltage-dependent L-type calcium channel subunit alpha-1C 2
35751979 10.1016/j.ejmech.2022.114542 P388/ADR 2
8496910 10.1021/jm00062a015 Unchecked 1
8496910 10.1021/jm00062a015 Rattus norvegicus 1
1552511 10.1021/jm00084a002 Unchecked 1
1552511 10.1021/jm00084a002 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine