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Compound Detail

CHEMBL463665

MOROLIC ACID
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CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](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 CHEMBL463665
Name MOROLIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RGZSSKBTFGNUCG-VNTGHVHSSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
7.23
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.41
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 C30H48O3
MW 456.71
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.73

Activity Summary

IC50 5 meas. best 5.04
Ki 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.15 5.15 7100.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.04 5.04 9100.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.87 4.69 13400.0 2
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 4.45 4.45 35900.0 1
Unchecked
CHEMBL612545
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 7100.0 nM 5.15 Non-competitive inhibition of human recombinant PTP-1B expressed in Escherichia ... 21453996
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 9100.0 nM 5.04 Inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p... 21453996
Low molecular weight phosphotyrosine protein phosphatase IC50 = 13400.0 nM 4.87 Inhibition of human recombinant LMW-PTP1 expressed in Escherichia coli TB1 using... 21453996
Low molecular weight phosphotyrosine protein phosphatase IC50 = 30600.0 nM 4.51 Inhibition of human recombinant LMW-PTP2 expressed in Escherichia coli TB1 using... 21453996
Receptor-type tyrosine-protein phosphatase F IC50 = 35900.0 nM 4.45 Inhibition of human recombinant LAR expressed in Escherichia coli TB1 using p-ni... 21453996
Unchecked IC50 = 52000.0 nM 4.28 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
21453996 10.1016/j.ejmech.2011.03.005 Low molecular weight phosphotyrosine protein phosphatase 2
11678650 10.1021/np010211x H9 1
11678650 10.1021/np010211x Human immunodeficiency virus 1 1
11678650 10.1021/np010211x ADMET 1
21453996 10.1016/j.ejmech.2011.03.005 Unchecked 1
21453996 10.1016/j.ejmech.2011.03.005 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine