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Compound Detail

CHEMBL395653

ACENAPHTHOQUINONE
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O=C1C(=O)c2cccc3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395653
Name ACENAPHTHOQUINONE
Phase Preclinical
Structure Type MOL
InChI Key AFPRJLBZLPBTPZ-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
2.22
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H6O2
MW 182.18
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 0.08

Activity Summary

Ki 6 meas. best 7.51
Kd 2 meas. best 3.49
IC50 1 meas. best 2.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 7.51 7.51 31.0 2
Cocaine esterase
CHEMBL3180
 Ki 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 Ki 6.77 6.77 170.0 1
Cholinesterase
CHEMBL1914
 Ki 5.53 5.53 2970.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 4.24 4.24 57000.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Kd 3.49 3.49 323593.7 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 2.85 2.85 1425000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 31.0 nM 7.51 Inhibition of human carboxylesterase 1 17941623
Liver carboxylesterase 1 Ki = 31.0 nM 7.51 Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay 23286284
Unchecked Ki = 170.0 nM 6.77 Inhibition of human intestinal carboxylesterase 17941623
Cocaine esterase Ki = 170.0 nM 6.77 Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay 23286284
Cholinesterase Ki = 2970.0 nM 5.53 Inhibition of human butyrylcholinesterase 17941623
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 57000.0 nM 4.24 Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Esch... 23314054
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 323593.66 nM 3.49 Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia c... 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 324690.0 nM 3.49 Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia c... 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1425000.0 nM 2.85 Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Esch... 23314054

Literature References

PubMed DOI Target Context # Activities
23314054 10.1016/j.ejmech.2012.12.016 Induced myeloid leukemia cell differentiation protein Mcl-1 2
23220642 10.1016/j.ejmech.2012.10.050 Induced myeloid leukemia cell differentiation protein Mcl-1 2
17941623 10.1021/jm0706867 Acetylcholinesterase 1
17941623 10.1021/jm0706867 Unchecked 1
17941623 10.1021/jm0706867 Liver carboxylesterase 1 1
17941623 10.1021/jm0706867 Cholinesterase 1
23286284 10.1021/np300628a Cocaine esterase 1
23286284 10.1021/np300628a Liver carboxylesterase 1 1
23816373 10.1016/j.bmcl.2013.06.015 HL-60 1
23816373 10.1016/j.bmcl.2013.06.015 HCT-116 1

Data from ChEMBL 36 via Core Engine