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Compound Detail

CHEMBL400074

ERYTHRODIOL
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CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400074
Name ERYTHRODIOL
Phase Preclinical
Structure Type MOL
InChI Key PSZDOEIIIJFCFE-OSQDELBUSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
7.14
ALogP
2
HBA
2
HBD
40.5
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 C30H50O2
MW 442.73
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.33

Activity Summary

IC50 10 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.02 5.02 9600.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.87 4.87 13510.0 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 4.52 4.52 30000.0 1
B16
CHEMBL381
 IC50 4.48 4.48 33400.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.34 4.34 45200.0 1
J774
CHEMBL614123
 IC50 4.3 4.3 50300.0 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 9600.0 nM 5.02 Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as s... 25264584
Trypanosoma brucei brucei IC50 = 12000.0 nM 4.92 Antitrypanosomal activity against Trypanosoma brucei brucei bloodstream trypomas... 17637068
NON-PROTEIN TARGET IC50 = 13510.0 nM 4.87 Antiinflammatory activity in C57BL/6 mouse BMDCs assessed as inhibition of LPS-s... 23484668
Aldo-keto reductase family 1 member B10 IC50 = 30000.0 nM 4.52 Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 express... 21561086
B16 IC50 = 33400.0 nM 4.48 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734
Human immunodeficiency virus 1 IC50 = 45200.0 nM 4.34 Antiviral activity against HIV1 3B infected in human HOG.R5 assessed as inhibiti... 12608862
J774 IC50 = 50300.0 nM 4.3 Cytotoxicity against mouse J774 cells by alamar blue assay 17637068
Aldo-keto reductase family 1 member B1 IC50 = 84000.0 nM 4.08 Inhibition of reductase activity of N-terminal 6His-tagged human recombinant AKR... 21561086

Literature References

PubMed DOI Target Context # Activities
2832544 10.1021/np50054a031 Unchecked 5
38600636 10.1021/acs.jnatprod.3c01291 RAW264.7 5
2832544 10.1021/np50054a031 Raji 4
23484668 10.1021/np300490v NON-PROTEIN TARGET 3
25264584 10.1016/j.ejmech.2014.09.036 Tyrosine-protein phosphatase non-receptor type 1 3
15043435 10.1021/np030379d NON-PROTEIN TARGET 2
26473275 10.1021/acs.jnatprod.5b00627 Mycobacterium tuberculosis 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
12027734 10.1021/np0104673 B16 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
12608862 10.1021/np020379y Human immunodeficiency virus 1 2
12608862 10.1021/np020379y ADMET 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
15043435 10.1021/np030379d KB/VJ300 1
15043435 10.1021/np030379d KB 1
38600636 10.1021/acs.jnatprod.3c01291 HepG2 1
11374974 10.1021/np000442o Entamoeba histolytica 1
17637068 10.1021/np070038q Unchecked 1

Data from ChEMBL 36 via Core Engine