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Compound Detail

CHEMBL3410953

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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410953
Phase Preclinical
Structure Type MOL
InChI Key IDTWGEUFPVJYSJ-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
6.23
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41N3O3
MW 515.70
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 7.99
EC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.99 7.12 10.2 2
Cholinesterase
CHEMBL5763
 IC50 7.45 7.45 35.4 1
No relevant target
CHEMBL2362975
 IC50 7.39 7.39 40.7 1
Acetylcholinesterase
CHEMBL220
 IC50 6.67 6.44 215.3 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.6 6.6 249.5 1
HepG2
CHEMBL395
 IC50 5.06 5.06 8700.0 1
No relevant target
CHEMBL2362975
 EC50 4.18 4.18 65620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 10.2 nM 7.99 Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate p... 25656088
Cholinesterase IC50 = 35.4 nM 7.45 Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... 25656088
No relevant target IC50 = 40.7 nM 7.39 Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect... 25656088
Acetylcholinesterase IC50 = 215.3 nM 6.67 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 25656088
Acetylcholinesterase IC50 = 249.5 nM 6.6 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 25656088
Cholinesterase IC50 = 560.0 nM 6.25 Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... 26503905
Acetylcholinesterase IC50 = 620.0 nM 6.21 Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... 26503905
HepG2 IC50 = 8700.0 nM 5.06 Hepatotoxicity in human HepG2 cells assessed as cell viability after 24 hrs by M... 26503905
No relevant target EC50 = 65620.0 nM 4.18 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 Cholinesterase 2
25656088 10.1016/j.ejmech.2015.01.058 Acetylcholinesterase 2
25656088 10.1016/j.ejmech.2015.01.058 Unchecked 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