lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Counterscreen Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Muscarinic Receptor Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3771 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2996 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  80380 nM (pChEMBL 4.09499979019165)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7446 nM (pChEMBL 5.130000114440918)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6844 nM (pChEMBL 5.164999961853027)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1177.99 nM (pChEMBL 5.929999828338623)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6255 nM (pChEMBL 5.203999996185303)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  34276 nM (pChEMBL 4.465000152587891)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  9949 nM (pChEMBL 5.001999855041504)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIKey: PHKZOYOYFRWNDT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.36, ALogP 3.08, HBA 7, HBD 1, PSA 96.44, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1
InChIKey: FOCDGTNTBIORFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.42, ALogP 5.28, HBA 5, HBD 1, PSA 89.88, QED 0.42
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc13)CCCC2
InChIKey: RUTVOKQMSDOCFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.59, ALogP 6.18, HBA 5, HBD 2, PSA 66.49, QED 0.35
Compound (SMILES): O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1O
InChIKey: GEBLSOVVWGTNRR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.84, ALogP 4.17, HBA 6, HBD 1, PSA 92.34, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccccc2)c([N+](=O)[O-])c1
InChIKey: IOCOWPVADGSBJQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.31, ALogP 3.01, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1
InChIKey: QDHPUDXMXBDVJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.52, ALogP 2.54, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIKey: ZLBJEFRBAFMUAS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.59, ALogP 4.47, HBA 8, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1
InChIKey: HIDHFMMPDIACKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.41, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(=O)OC(COc1ccccc1)Cn1cnc2ccccc21
InChIKey: SNMPVIPGBNQOSS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.35, ALogP 3.05, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1.[Br-]
InChIKey: YAWLPVCTYSVBBX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.34, ALogP 2.06, HBA 3, HBD 1, PSA 56.2, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1
InChIKey: OLATYNREAIJLCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 4.64, HBA 3, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: DLQUWIMWNADVMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.59, ALogP 3.04, HBA 7, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIKey: YXBYBXICJONGGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.4, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): N#Cc1c(N2CCCC2)nsc1-c1ccccc1
InChIKey: LACGKDYFHSVEQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.35, ALogP 3.28, HBA 4, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): CCC(=O)N=C(N)Nc1nc(C)c2cc(OC)ccc2n1
InChIKey: DIEJTWJXSMXIPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 1.61, HBA 4, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1
InChIKey: NFKCXWNXWWCWLQ-RMKNXTFCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.16, ALogP 3.5, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccc(-n2c(N3CCN(C)CC3)nc3sc4c(c3c2=O)CCCCC4)cc1
InChIKey: NTPAWLKPCLLDPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.57, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CCC(C)c1ccccc1NC(=S)NC(=O)c1ccco1
InChIKey: SKLSMOLPCPHRKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.4, ALogP 3.92, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC
InChIKey: YNTQXLHMVQEBOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.5, ALogP 4.52, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1ccccc1OCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWRXGZDSFIRHIW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 1.77, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): CN1C(=O)C2(SCC(=O)N2c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MWXCGDVAISAMSY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.38, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIKey: XVNGOOYRULSKGT-LDADJPATSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1-2
InChIKey: GWEBVBWBASDHFZ-DARPEHSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.38, ALogP 4.49, HBA 3, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: BQWHUVQZKXGCIZ-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.38, ALogP 2.59, HBA 4, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIKey: CMCDEDANRYBTJD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.17, HBA 6, HBD 0, PSA 79.58, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: HXDXRMVONZLUMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.4, ALogP 3.46, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PAKQAHNCXZCIGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 4.23, HBA 3, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1
InChIKey: ATHWUTJRYGMUKS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.77, ALogP 2.91, HBA 6, HBD 1, PSA 107.13, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C2N=C(S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2OC)cc1
InChIKey: YQLYUQFVEVZEPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.58, ALogP 5.24, HBA 6, HBD 2, PSA 80.23, QED 0.37
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JDZNIWUNOASRIK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.24, ALogP 2.43, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC
InChIKey: VZRIPUUFFWSBSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.41, ALogP 3.94, HBA 7, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: TWCSZWPHPHTDJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.47, ALogP 3.83, HBA 5, HBD 0, PSA 33.41, QED 0.63
Compound (SMILES): CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIKey: CTZQTQYATIIITQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.48, ALogP 3.84, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc(OC)n2)cc1
InChIKey: YDSSNPNKZHQDHD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.45, ALogP 1.77, HBA 9, HBD 2, PSA 93.66, QED 0.68
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIKey: KUCPQPDPLGDNEI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.74, ALogP 3.18, HBA 7, HBD 3, PSA 96.1, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCCC2
InChIKey: FMJYWZCQYQVDND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433, ALogP 6.21, HBA 5, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: RNSZQQSOHAUSRI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 317.77, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: KNRBKYVYWRMNIK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.99, ALogP 6.07, HBA 7, HBD 2, PSA 97.12, QED 0.22