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Compound Detail

CHEMBL3633556

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CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633556
Phase Preclinical
Structure Type MOL
InChI Key UJHBVMHOBZBWMX-UHFFFAOYSA-N
17
Targets
31
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
3.19
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O2
MW 262.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.77

Activity Summary

EC50 19 meas. best 7.63
IC50 12 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.75 7.385 18.0 2
HT-1080
CHEMBL614580
 EC50 7.63 7.1643 23.4 7
IMR-32
CHEMBL614585
 IC50 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 EC50 7.48 7.48 33.0 1
BJ
CHEMBL614358
 EC50 7.42 7.42 38.2 1
RAW264.7
CHEMBL612557
 EC50 7.4 7.4 40.0 1
Lymphocyte
CHEMBL5314318
 EC50 7.32 7.32 48.0 1
HT-1080
CHEMBL614580
 IC50 7.22 7.22 60.0 1
H9c2
CHEMBL614576
 EC50 7.16 7.16 68.6 1
HT-22
CHEMBL614316
 EC50 7.09 6.905 81.2 2
Hippocampus
CHEMBL613631
 IC50 7.05 7.05 90.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 7.02 7.02 95.0 1
Unchecked
CHEMBL612545
 IC50 7.02 7.02 95.0 1
AML12
CHEMBL5058625
 EC50 6.98 6.98 104.0 1
NIH3T3
CHEMBL614822
 IC50 6.66 6.615 220.0 2
786-0
CHEMBL613102
 EC50 6.6 6.6 253.0 1
HUVEC
CHEMBL613979
 EC50 6.22 6.22 600.0 2
HEK-293T
CHEMBL3706568
 EC50 5.25 5.25 5690.0 1
No relevant target
CHEMBL2362975
 IC50 5.2 4.5733 6270.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.115 hr Homo sapiens
T1/2 0.03167 hr Mus musculus
T1/2 - hr Mus musculus
T1/2 - hr Rattus norvegicus
T1/2 0.109 hr Homo sapiens
T1/2 0.28 hr Homo sapiens
T1/2 0.3067 hr Rattus norvegicus
T1/2 0.045 hr Mus musculus
T1/2 0.28 hr Homo sapiens
T1/2 0.3067 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Antiferroptotic activity in human IMR32 neuroblastoma cells assessed as inhibiti... 26696014
HT-1080 EC50 = 23.4 nM 7.63 Anti-ferroptotic activity against RSL3 induced ferroptosis in human HT-1080 cell... 37950965
HT-1080 EC50 = 23.4 nM 7.63 Anti-ferroptotic activity in human HT-1080 cells assessed as cell viability incu... 37950965
Unchecked EC50 = 33.0 nM 7.48 Inhibition of erastin-induced cell death in FRDA patient-derived fibroblast asse... 33214825
IMR-32 IC50 = 33.0 nM 7.48 Inhibition of erastin-induced ferroptosis in human IMR32 cells preincubated for ... 30354101
BJ EC50 = 38.2 nM 7.42 Anti-ferroptotic activity against RSL3 induced ferroptosis in human BJ cells ass... 37950965
RAW264.7 EC50 = 40.0 nM 7.4 Anti-ferroptotic activity against RSL-3 induced ferroptosis in mouse RAW264.7 ce... 35300093
Lymphocyte EC50 = 48.0 nM 7.32 Anti-ferroptotic activity in FRDA patient-derived Lymphocyte assessed as reducti... 33214825
HT-1080 IC50 = 60.0 nM 7.22 Anti-ferroptotic activity against Erastin-induced human HT-1080 cells assessed a... 38996382
HT-1080 EC50 = 70.0 nM 7.16 Anti-ferroptotic activity against Erastin-induced ferroptosis in human HT-1080 c... 35300093
H9c2 EC50 = 68.6 nM 7.16 Anti-ferroptotic activity against RSL3 induced ferroptosis in rat H9c2 cells ass... 37950965
HT-1080 EC50 = 75.2 nM 7.12 Anti-ferroptotic activity against imidazole ketone erastin (IKE) induced ferropt... 37950965
HT-22 EC50 = 81.2 nM 7.09 Anti-ferroptotic activity against RSL3-induced ferroptosis in human HT-22 cells ... 35796002
HT-1080 EC50 = 88.0 nM 7.06 Inhibition of erastin-induced ferroptosis in human HT-1080 cells assessed as cel... 33065375
Hippocampus IC50 = 90.0 nM 7.05 Anti-ferroptotic activity against glutamate-induced rat Hippocampus assessed as ... 38996382
NON-PROTEIN TARGET IC50 = 95.0 nM 7.02 Antiferroptotic activity in human HT1080 cells assessed as inhibition of erastin... 26696014
Unchecked IC50 = 95.0 nM 7.02 Inhibition of erastin-induced cell death in human HT-1080 cells 36543035
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 95.0 nM 7.02 Inhibition of 15-LOX (unknown origin) 38171251
AML12 EC50 = 104.0 nM 6.98 Protection against CCl4-induced ferroptosis in mouse AML12 cells assessed as cel... 39047113
HT-1080 EC50 = 137.9 nM 6.86 Anti-ferroptotic activity against RSL3-induced ferroptosis in human HT-1080 cell... 38056303

Literature References

PubMed DOI Target Context # Activities
38665835 10.1039/d4md00038b ADMET 9
37950965 10.1016/j.ejmech.2023.115913 786-0 7
38608329 10.1016/j.bmc.2024.117716 HUVEC 6
30354101 10.1021/acs.jmedchem.8b01299 ADMET 6
31531196 10.1021/acsmedchemlett.9b00142 Neutrophil 5
37950965 10.1016/j.ejmech.2023.115913 HT-1080 4
37976709 10.1016/j.ejmech.2023.115945 HT-22 3
38056303 10.1016/j.ejmech.2023.115997 HT-1080 3
38665835 10.1039/d4md00038b No relevant target 3
38608329 10.1016/j.bmc.2024.117716 No relevant target 3
38996382 10.1021/acs.jmedchem.4c00211 HT-1080 3
37976709 10.1016/j.ejmech.2023.115945 No relevant target 3
37950965 10.1016/j.ejmech.2023.115913 No relevant target 2
30354101 10.1021/acs.jmedchem.8b01299 IMR-32 2
31531196 10.1021/acsmedchemlett.9b00142 NIH3T3 2
38996382 10.1021/acs.jmedchem.4c00211 ADMET 2
38996382 10.1021/acs.jmedchem.4c00211 N2a 2
26696014 10.1021/acs.jmedchem.5b01641 Plasma 2
26696014 10.1021/acs.jmedchem.5b01641 NON-PROTEIN TARGET 2
33065375 10.1016/j.ejmech.2020.112842 Unchecked 2

Data from ChEMBL 36 via Core Engine