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Compound Detail

CHEMBL315348

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CCN(CC)c1ccc2c(C)cc(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315348
Phase Preclinical
Structure Type MOL
InChI Key AFYCEAFSNDLKSX-UHFFFAOYSA-N
3
Targets
9
Activities
4
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.95
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H17NO2
MW 231.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.78

Activity Summary

EC50 4 meas. best 5.79
IC50 2 meas. best 6.12
Ki 2 meas. best 6.06
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 6.12 6.12 760.0 2
Aldehyde dehydrogenase 1A1
CHEMBL3577
 Ki 6.06 5.99 870.0 2
Unchecked
CHEMBL612545
 EC50 5.79 5.585 1630.0 2
Immunoglobulin lambda variable 6-57
CHEMBL4739844
 EC50 5.49 5.325 3240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 760.0 nM 6.12 Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... 28219011
Aldehyde dehydrogenase 1A1 IC50 = 760.0 nM 6.12 Inhibition of human ALDH1A1 33328099
Aldehyde dehydrogenase 1A1 Ki = 870.0 nM 6.06 Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in... 28219011
Aldehyde dehydrogenase 1A1 Ki = 1200.0 nM 5.92 Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in... 28219011
Unchecked EC50 = 1630.0 nM 5.79 Stabilization of fluorescein-labelled amyloidogenic full length immunoglobulin l... 35065233
Immunoglobulin lambda variable 6-57 EC50 = 3240.0 nM 5.49 Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 exp... 33939422
Unchecked EC50 = 4130.0 nM 5.38 Stabilization of fluorescein-labelled amyloidogenic full length immunoglobulin l... 35065233
Immunoglobulin lambda variable 6-57 EC50 = 6880.0 nM 5.16 Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutan... 33939422

Literature References

PubMed DOI Target Context # Activities
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase 1A1 4
35065233 10.1016/j.bmcl.2022.128571 Unchecked 3
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, dimeric NADP-preferring 2
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase, mitochondrial 2
32631553 10.1016/j.bmcl.2020.127356 Immunoglobulin lambda variable 6-57 2
33939422 10.1021/acs.jmedchem.1c00339 Immunoglobulin lambda variable 6-57 2
10411471 10.1021/jm990073x Serine/threonine-protein kinase mTOR 1
28231520 10.1016/j.ejmech.2017.02.005 Metaphire posthuma 1
28231520 10.1016/j.ejmech.2017.02.005 Unchecked 1
28219011 10.1021/acs.jmedchem.6b01825 No relevant target 1
28219011 10.1021/acs.jmedchem.6b01825 Retinaldehyde dehydrogenase 3 1
28219011 10.1021/acs.jmedchem.6b01825 Retinal dehydrogenase 2 1
28219011 10.1021/acs.jmedchem.6b01825 Aldehyde dehydrogenase X, mitochondrial 1
32631553 10.1016/j.bmcl.2020.127356 Unchecked 1
33939422 10.1021/acs.jmedchem.1c00339 Unchecked 1
33328099 10.1016/j.ejmech.2020.112940 Aldehyde dehydrogenase 1A1 1

Data from ChEMBL 36 via Core Engine