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Compound Detail

CHEMBL472646

MORONIC ACID
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CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472646
Name MORONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key UMYJVVZWBKIXQQ-QALSDZMNSA-N

Known Names

Moronicacid
9
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

454.7
MW (Da)
7.44
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H46O3
MW 454.70
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.77

Activity Summary

IC50 14 meas. best 5.09
Ki 3 meas. best 5.3
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 5.64 5.64 2270.0 1
Unchecked
CHEMBL612545
 Ki 5.3 5.3 5000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.16 5.13 7000.0 2
HEK293
CHEMBL614818
 IC50 5.09 4.95 8077.0 3
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.88 4.88 13200.0 2
CCRF-CEM
CHEMBL382
 IC50 4.77 4.77 17000.0 1
CEM-DNR
CHEMBL614547
 IC50 4.77 4.77 17000.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.69 4.625 20600.0 2
Unchecked
CHEMBL612545
 IC50 4.68 4.485 21000.0 2
HCT-116
CHEMBL394
 IC50 4.35 4.35 45000.0 1
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 4.34 4.34 45600.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 2270.0 nM 5.64 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked Ki = 5000.0 nM 5.3 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 7000.0 nM 5.16 Metabolic Measurements: Glucose in tail blood was measured using a glucometer (O... -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 8000.0 nM 5.1 Mixed type inhibition of human recombinant PTP-1B expressed in Escherichia coli ... 21453996
HEK293 IC50 = 8077.0 nM 5.09 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 10880.0 nM 4.96 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 13200.0 nM 4.88 Inhibition of recombinant human PTP-1B expressed in Escherichia coli TB1 using p... 26961283
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 13200.0 nM 4.88 Inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p... 21453996
HEK293 IC50 = 15726.01 nM 4.8 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
CCRF-CEM IC50 = 17000.0 nM 4.77 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 17000.0 nM 4.77 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Low molecular weight phosphotyrosine protein phosphatase IC50 = 20600.0 nM 4.69 Inhibition of human recombinant LMW-PTP1 expressed in Escherichia coli TB1 using... 21453996
Unchecked IC50 = 21000.0 nM 4.68 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
Low molecular weight phosphotyrosine protein phosphatase IC50 = 27400.0 nM 4.56 Inhibition of human recombinant LMW-PTP2 expressed in Escherichia coli TB1 using... 21453996
HCT-116 IC50 = 45000.0 nM 4.35 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Receptor-type tyrosine-protein phosphatase F IC50 = 45600.0 nM 4.34 Inhibition of human recombinant LAR expressed in Escherichia coli TB1 using p-ni... 21453996
A549 IC50 = 47000.0 nM 4.33 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 51200.0 nM 4.29 Inhibition of yeast LMW-PTP1 expressed in Escherichia coli TB1 using p-nitrophen... 21453996

Literature References

PubMed DOI Target Context # Activities
21453996 10.1016/j.ejmech.2011.03.005 Tyrosine-protein phosphatase non-receptor type 1 4
21453996 10.1016/j.ejmech.2011.03.005 Rattus norvegicus 4
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
21453996 10.1016/j.ejmech.2011.03.005 Low molecular weight phosphotyrosine protein phosphatase 2
21453996 10.1016/j.ejmech.2011.03.005 Unchecked 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
26961283 10.1016/j.bmcl.2016.02.082 Tyrosine-protein phosphatase non-receptor type 1 1
21453996 10.1016/j.ejmech.2011.03.005 Receptor-type tyrosine-protein phosphatase F 1
17116667 10.1128/aac.00642-06 Helicobacter pylori 1
20187635 10.1021/np900821e ADMET 1
20187635 10.1021/np900821e Human immunodeficiency virus 1 1
14987069 10.1021/np030373o Human immunodeficiency virus 1
15217279 10.1021/np040058h A2780 1
11678650 10.1021/np010211x ADMET 1
11678650 10.1021/np010211x Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine