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Compound Detail

CHEMBL3410954

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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410954
Phase Preclinical
Structure Type MOL
InChI Key ATFSKIZVJOMGAR-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

529.7
MW (Da)
6.62
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.27
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 C33H43N3O3
MW 529.73
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 8.01
EC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 8.01 8.01 9.8 1
Cholinesterase
CHEMBL1914
 IC50 7.69 7.205 20.5 2
Cholinesterase
CHEMBL5763
 IC50 7.65 7.65 22.2 1
Acetylcholinesterase
CHEMBL220
 IC50 7.63 7.035 23.5 2
No relevant target
CHEMBL2362975
 IC50 7.31 7.31 48.7 1
HepG2
CHEMBL395
 IC50 5.7 5.7 2000.0 1
No relevant target
CHEMBL2362975
 EC50 4.21 4.21 61790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 9.8 nM 8.01 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 25656088
Cholinesterase IC50 = 20.5 nM 7.69 Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate p... 25656088
Cholinesterase IC50 = 22.2 nM 7.65 Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... 25656088
Acetylcholinesterase IC50 = 23.5 nM 7.63 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 25656088
No relevant target IC50 = 48.7 nM 7.31 Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect... 25656088
Cholinesterase IC50 = 190.0 nM 6.72 Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... 26503905
Acetylcholinesterase IC50 = 360.0 nM 6.44 Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... 26503905
HepG2 IC50 = 2000.0 nM 5.7 Hepatotoxicity in human HepG2 cells assessed as cell viability after 24 hrs by M... 26503905
No relevant target EC50 = 61790.0 nM 4.21 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 26503905

Literature References

PubMed DOI Target Context # Activities
25656088 10.1016/j.ejmech.2015.01.058 Acetylcholinesterase 3
25656088 10.1016/j.ejmech.2015.01.058 Rattus norvegicus 3
25656088 10.1016/j.ejmech.2015.01.058 Cholinesterase 2
25656088 10.1016/j.ejmech.2015.01.058 Unchecked 2
25656088 10.1016/j.ejmech.2015.01.058 NON-PROTEIN TARGET 2
25656088 10.1016/j.ejmech.2015.01.058 ADMET 2
25656088 10.1016/j.ejmech.2015.01.058 No relevant target 1
26503905 10.1021/acs.jmedchem.5b01325 Acetylcholinesterase 1
26503905 10.1021/acs.jmedchem.5b01325 Cholinesterase 1
26503905 10.1021/acs.jmedchem.5b01325 Cholinesterases; ACHE & BCHE 1
26503905 10.1021/acs.jmedchem.5b01325 No relevant target 1
26503905 10.1021/acs.jmedchem.5b01325 HepG2 1

Data from ChEMBL 36 via Core Engine