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Compound Detail

CHEMBL511805

ALPHITOLIC ACID
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511805
Name ALPHITOLIC ACID
Phase Preclinical
Structure Type MOL
InChI Key PFCVZKFJHRCLCC-PGOIBATFSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
6.06
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.15

Activity Summary

IC50 8 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription factor p65
CHEMBL5533
 IC50 5.06 5.06 8700.0 1
BV-2
CHEMBL614781
 IC50 4.84 4.84 14500.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.46 4.46 35000.0 1
PANC-1
CHEMBL614139
 IC50 4.39 4.39 41000.0 1
Zinc finger protein GLI1
CHEMBL5461
 IC50 4.38 4.38 42000.0 2
DU-145
CHEMBL613508
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription factor p65 IC50 = 8700.0 nM 5.06 Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa... 30057155
BV-2 IC50 = 14500.0 nM 4.84 Anti-inflammatory in mouse BV2 cells assessed as inhibition of LPS-induced nitri... 28358502
Plasmodium falciparum IC50 = 35000.0 nM 4.46 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 12350157
PANC-1 IC50 = 41000.0 nM 4.39 Cytotoxicity against human PANC1 after 24 hrs by fluorometric microculture cytot... 18842418
Zinc finger protein GLI1 IC50 = 42000.0 nM 4.38 Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells by luc... 18842418
Zinc finger protein GLI1 IC50 = 42000.0 nM 4.38 Inhibition of Gli1-mediated transcription expressed in human PANC1 cells 19309080
DU-145 IC50 = 70000.0 nM 4.16 Cytotoxicity against human DU145 cells after 24 hrs by fluorometric microculture... 18842418

Literature References

PubMed DOI Target Context # Activities
18842418 10.1016/j.bmc.2008.09.053 Zinc finger protein GLI1 2
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
28358502 10.1021/acs.jnatprod.7b00111 BV-2 2
27617953 10.1021/acs.jnatprod.6b00525 NON-PROTEIN TARGET 1
29353722 10.1016/j.ejmech.2018.01.011 Mus musculus 1
29394063 10.1021/acs.jnatprod.7b00774 Influenza A virus H3N2 1
29394063 10.1021/acs.jnatprod.7b00774 MDCK 1
29202408 10.1016/j.ejmech.2017.11.035 Mycobacterium tuberculosis 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
9748372 10.1021/np9800710 H9 1
26592171 10.1016/j.bmcl.2015.10.035 LLC-PK1 1
12350157 10.1021/np020008h Plasmodium falciparum 1
19309080 10.1021/jm801420y Zinc finger protein GLI1 1
18842418 10.1016/j.bmc.2008.09.053 ADMET 1
18842418 10.1016/j.bmc.2008.09.053 DU-145 1
18842418 10.1016/j.bmc.2008.09.053 PANC-1 1
9748372 10.1021/np9800710 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine