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Compound Detail

CHEMBL376316

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CCCCCCCCCCCCNc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376316
Phase Preclinical
Structure Type MOL
InChI Key UFCRKZJPBDDMSF-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
5.73
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H31NO
MW 277.45
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.12

Activity Summary

IC50 9 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver microsome
CHEMBL2367428
 IC50 7.81 7.81 15.5 1
HT-1080
CHEMBL614580
 IC50 6.16 5.9575 700.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.7 2000.0 2
MIA PaCa-2
CHEMBL614725
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver microsome IC50 = 15.5 nM 7.81 Inhibition of lipid peroxidation in rat liver microsomes 25126713
HT-1080 IC50 = 700.0 nM 6.16 Reduction of MMP9 level in human HT1080 cells after 24 to 72 hrs by gelatin zymo... 23953690
HT-1080 IC50 = 900.0 nM 6.05 Reduction of proMMP9 level in human HT1080 cells after 24 to 72 hrs by gelatin z... 23953690
HT-1080 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HT1080 cells assessed as growth inhibition after 72 h... 23953690
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human HuCCT1 cells after 72 hrs by MTT assay 22440084
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Cytotoxicity against human HuCCT1 cells 23953690
HT-1080 IC50 = 2400.0 nM 5.62 Reduction of MMP2 level in human HT1080 cells after 24 to 72 hrs by gelatin zymo... 23953690
MIA PaCa-2 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay 22440084
MIA PaCa-2 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MIAPaCa2 cells 23953690

Literature References

PubMed DOI Target Context # Activities
28927789 10.1016/j.bmcl.2017.09.005 SK-N-AS 35
23953690 10.1016/j.bmc.2013.07.039 HT-1080 31
24972725 10.1016/j.bmc.2014.05.073 Tyrosinase 13
28927789 10.1016/j.bmcl.2017.09.005 IMR-32 8
22440084 10.1016/j.bmc.2012.02.060 MIA PaCa-2 8
22440084 10.1016/j.bmc.2012.02.060 NON-PROTEIN TARGET 5
22440084 10.1016/j.bmc.2012.02.060 Molecular identity unknown 4
22440084 10.1016/j.bmc.2012.02.060 Unchecked 4
36913882 10.1016/j.bmc.2023.117214 MCF7 3
17092729 10.1016/j.bmc.2006.10.042 HL-60 2
22440084 10.1016/j.bmc.2012.02.060 ADMET 2
17092729 10.1016/j.bmc.2006.10.042 MCF7 2
36913882 10.1016/j.bmc.2023.117214 PC-3 2
22440084 10.1016/j.bmc.2012.02.060 HuCCT-1 1
23953690 10.1016/j.bmc.2013.07.039 Matrix metalloproteinase-9 1
23953690 10.1016/j.bmc.2013.07.039 72 kDa type IV collagenase 1
23953690 10.1016/j.bmc.2013.07.039 NON-PROTEIN TARGET 1
23953690 10.1016/j.bmc.2013.07.039 MIA PaCa-2 1
22440084 10.1016/j.bmc.2012.02.060 Nucleic Acid 1
17092729 10.1016/j.bmc.2006.10.042 HepG2 1

Data from ChEMBL 36 via Core Engine