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Compound Detail

CHEMBL171637

PHYSODIC ACID
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CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171637
Name PHYSODIC ACID
Phase Preclinical
Structure Type MOL
InChI Key KVTYWHGIZSCFLG-UHFFFAOYSA-N
9
Targets
19
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
5.55
ALogP
7
HBA
3
HBD
130.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H30O8
MW 470.52
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.57

Activity Summary

IC50 11 meas. best 6.37
EC50 8 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 6.37 6.37 430.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.63 5.63 2358.0 1
Protein RecA
CHEMBL1741171
 EC50 5.49 5.49 3230.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 5.39 5.39 4100.0 1
Kinesin-like protein KIF20B
CHEMBL2021752
 IC50 5.34 5.14 4600.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.18 4.99 6670.0 2
Centromere-associated protein E
CHEMBL5870
 IC50 4.53 4.285 29600.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.51 4.4733 30900.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.5 4.46 31800.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.075 hr Homo sapiens
T1/2 0.375 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 430.0 nM 6.37 Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 ... -
Streptococcus sp. 'group A' EC50 = 2358.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Protein RecA EC50 = 3230.0 nM 5.49 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Envelope glycoprotein gp160 IC50 = 4100.0 nM 5.39 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Kinesin-like protein KIF20B IC50 = 4600.0 nM 5.34 Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/S... 27300079
Kinesin-like protein KIF20B IC50 = 5800.0 nM 5.24 Inhibition of microtubule-stimulated ATPase activity of N-terminal His6-tagged/S... 27300079
Streptokinase A EC50 = 6670.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Kinesin-like protein KIF20B IC50 = 9900.0 nM 5.0 Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human M... 27300079
Kinesin-like protein KIF20B IC50 = 10400.0 nM 4.98 Inhibition of basal ATPase activity of N-terminal His6-tagged/SUMO-fused human M... 27300079
Streptokinase A EC50 = 15899.0 nM 4.8 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Centromere-associated protein E IC50 = 29600.0 nM 4.53 Inhibition of basal ATPase activity of human CENP-E by pyruvate kinase/lactate d... 27300079
Human immunodeficiency virus type 1 integrase IC50 = 30900.0 nM 4.51 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
NON-PROTEIN TARGET EC50 = 31800.0 nM 4.5 Cytotoxicity against human UM-UC-3 cells assessed as growth inhibition after 72 ... 27300079
NON-PROTEIN TARGET EC50 = 32600.0 nM 4.49 Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs... 27300079
Human immunodeficiency virus type 1 integrase IC50 = 32500.0 nM 4.49 Inhibitory concentration of compound against disintegration (reversal of strand ... 9083483
NON-PROTEIN TARGET EC50 = 37300.0 nM 4.43 Cytotoxicity against human BxPC3 cells assessed as growth inhibition after 72 hr... 27300079
NON-PROTEIN TARGET EC50 = 38200.0 nM 4.42 Cytotoxicity against human J82 cells assessed as growth inhibition after 72 hrs ... 27300079
Human immunodeficiency virus type 1 integrase IC50 = 38500.0 nM 4.42 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Centromere-associated protein E IC50 = 91400.0 nM 4.04 Inhibition of microtubule-stimulated ATPase activity of human CENP-E by pyruvate... 27300079

Literature References

PubMed DOI Target Context # Activities
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF20B 13
27300079 10.1021/acs.jnatprod.5b00962 ADMET 6
27300079 10.1021/acs.jnatprod.5b00962 NON-PROTEIN TARGET 6
27300079 10.1021/acs.jnatprod.5b00962 No relevant target 5
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 5
27300079 10.1021/acs.jnatprod.5b00962 Centromere-associated protein E 4
27300079 10.1021/acs.jnatprod.5b00962 Kinesin heavy chain isoform 5C 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin heavy chain isoform 5A 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF27 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF7 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF20A 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF23 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF11 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF15 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF3B 2
- 10.1016/0305-1978(94)90001-9 Spodoptera littoralis 2
27300079 10.1021/acs.jnatprod.5b00962 Chromosome-associated kinesin KIF4A 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF9 2
27300079 10.1021/acs.jnatprod.5b00962 Kinesin-like protein KIF24 2
7964789 10.1021/np50109a009 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine