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Compound Detail

CHEMBL214344

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Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214344
Phase Preclinical
Structure Type MOL
InChI Key LBDOGIZEEBHJSE-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
2.50
ALogP
3
HBA
2
HBD
62.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO3
MW 231.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.85

Activity Summary

IC50 12 meas. best 6.21
EC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 6.21 6.21 620.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.16 6.16 690.0 3
Pyruvate kinase PKM
CHEMBL1075189
 IC50 5.16 4.844 7000.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.55 4.39 28190.0 3
Unchecked
CHEMBL612545
 IC50 4.53 4.4633 29390.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 620.0 nM 6.21 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Human immunodeficiency virus 1 EC50 = 690.0 nM 6.16 Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... 19053778
Human immunodeficiency virus 1 EC50 = 690.0 nM 6.16 Antiviral activity against Human immunodeficiency virus 1 assessed as inhibition... 23458727
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 23673219
Pyruvate kinase PKM IC50 = 7000.0 nM 5.16 Inhibition Assay: Primary screening was performed using PKM2 in the presence of ... -
Pyruvate kinase PKM IC50 = 7000.0 nM 5.16 Inhibition of PKM2 (unknown origin) 34726055
Pyruvate kinase PKM IC50 = 10000.0 nM 5.0 Inhibition of PKM2 (unknown origin) 34355179
Pyruvate kinase PKM IC50 = 12500.0 nM 4.9 Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM2 expressed in Es... 29157862
Human immunodeficiency virus 1 IC50 = 28190.0 nM 4.55 Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... 19932616
Unchecked IC50 = 29390.0 nM 4.53 Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po... 19932616
Unchecked IC50 = 37360.0 nM 4.43 Inhibition of HIV1 3B gp41 six-helix bundle formation after 30 mins by native-po... 19053778
Unchecked IC50 = 37400.0 nM 4.43 Inhibition of HIV-1 gp41-mediated 6-helix bundle formation after 30 mins by sand... 23673219
Human immunodeficiency virus 1 IC50 = 43240.0 nM 4.36 Antiviral activity against HIV1 3B in human MT2 cells assessed as inhibition of ... 19932616
Human immunodeficiency virus 1 IC50 = 55450.0 nM 4.26 Antiviral activity against HIV1 3B in human MT2 cells assessed as reduction of v... 19932616
Pyruvate kinase PKM IC50 = 100000.0 nM 4.0 Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM1 expressed in Es... 29157862

Literature References

PubMed DOI Target Context # Activities
19932616 10.1016/j.bmcl.2009.10.139 Human immunodeficiency virus 1 3
34355179 10.1039/D1MD00045D Pyruvate kinase PKM 3
19053778 10.1021/jm800869t Human immunodeficiency virus 1 2
19053778 10.1021/jm800869t Unchecked 2
19932616 10.1016/j.bmcl.2009.10.139 Unchecked 2
23673219 10.1016/j.bmc.2013.04.046 Unchecked 2
29157862 10.1016/j.bmcl.2017.11.011 Pyruvate kinase PKM 2
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
23673219 10.1016/j.bmc.2013.04.046 MT2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
34355179 10.1039/D1MD00045D NCI-H1299 1
34726055 10.1021/acs.jmedchem.1c00981 Pyruvate kinase PKM 1
29157862 10.1016/j.bmcl.2017.11.011 Unchecked 1
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
23673219 10.1016/j.bmc.2013.04.046 Human immunodeficiency virus 1 1
16913712 10.1021/jm0605132 Lethal factor 1
23458727 10.1021/jm3018964 Human immunodeficiency virus 1 1
19932616 10.1016/j.bmcl.2009.10.139 MT2 1
19053778 10.1021/jm800869t MT2 1
18226912 10.1016/j.bmc.2007.12.034 Unchecked 1

Data from ChEMBL 36 via Core Engine