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Compound Detail

CHEMBL176570

PSOROMIC ACID
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COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176570
Name PSOROMIC ACID
Phase Preclinical
Structure Type MOL
InChI Key FUCWJKJZOHOLEO-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

358.3
MW (Da)
2.85
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H14O8
MW 358.30
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.32

Activity Summary

IC50 10 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.28 4.945 5300.0 4
Plasmodium falciparum
CHEMBL364
 IC50 4.54 4.54 29200.0 1
KB
CHEMBL398
 IC50 4.5 4.5 31600.0 1
Plasmodium berghei
CHEMBL612653
 IC50 4.5 4.5 31600.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.3 35200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 5300.0 nM 5.28 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 12300.0 nM 4.91 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 15100.0 nM 4.82 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 17000.0 nM 4.77 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Plasmodium falciparum IC50 = 29200.0 nM 4.54 Antiplasmodial activity against blood stage of chloroquine and pyrimethamine-res... 23806111
KB IC50 = 31600.0 nM 4.5 Cytotoxicity against human KB cells after 72 hrs by Alamar Blue assay 23806111
Plasmodium berghei IC50 = 31600.0 nM 4.5 Antiplasmodial activity against liver stage of Plasmodium berghei ANKA expressin... 23806111
Unchecked IC50 = 35200.0 nM 4.45 Inhibition of Plasmodium falciparum FabZ using crotonoyl-CoA as substrate preinc... 23806111
Unchecked IC50 = 71400.0 nM 4.15 Inhibition of Plasmodium falciparum FabI using crotonoyl-CoA as substrate preinc... 23806111

Literature References

PubMed DOI Target Context # Activities
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 6
23806111 10.1021/np400083k Unchecked 5
- 10.1016/0305-1978(94)90001-9 Spodoptera littoralis 4
23806111 10.1021/np400083k Danio rerio 2
23806111 10.1021/np400083k Plasmodium berghei 2
23806111 10.1021/np400083k KB 1
23806111 10.1021/np400083k ADMET 1
23806111 10.1021/np400083k Escherichia coli 1
23806111 10.1021/np400083k Mycobacterium tuberculosis 1
23806111 10.1021/np400083k Enoyl-[acyl-carrier-protein] reductase [NADH] FabI 1
23806111 10.1021/np400083k Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine