lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1
InChIKey: DAHPHPMNHHUKHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.53, ALogP 3.62, HBA 6, HBD 1, PSA 85.15, QED 0.56
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIKey: ZKDWJLGSYKOOJD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.42, ALogP 2.57, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1
InChIKey: DAMZFSDGBMXJFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): CC(=O)OCOC(=O)CNc1ccccc1OCCOc1ccccc1NCC(=O)OCOC(C)=O
InChIKey: UNESNGWWPMPWRI-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 504.49, ALogP 2.1, HBA 12, HBD 2, PSA 147.72, QED 0.21
Compound (SMILES): Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1
InChIKey: HTTGIQDIXOZYHY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.25, ALogP 7.2, HBA 5, HBD 1, PSA 37.81, QED 0.33
Compound (SMILES): CCN1CCN(C(=S)c2ccc(SC)cc2)CC1
InChIKey: BCQWGJAIXZYIBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.46, ALogP 2.72, HBA 3, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Sc1nnc(Nc2ccc(Cl)cc2)s1
InChIKey: HFSWFROAQPHJHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccccc1
InChIKey: VEOULVKJTLDYDZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.89, ALogP 2.19, HBA 5, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WRPXPJRGSMTGMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.36, ALogP 3.19, HBA 5, HBD 2, PSA 114.33, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)nc(C(F)(F)F)n1
InChIKey: RPMWHIXXWOUVEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.67, ALogP 2.88, HBA 6, HBD 2, PSA 85.95, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIKey: QMMBYYCLUIZAIF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.31, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCC1
InChIKey: JAWUUBUGWLDGKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.46, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): Nc1nc(N)nc(COc2ccccc2)n1
InChIKey: GRPJTOQFVATLDR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.23, ALogP 0.61, HBA 6, HBD 2, PSA 99.94, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)O)c(Cl)n1
InChIKey: CXNWZXGXVPYAST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 185.61, ALogP 2.05, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: VJUYZMOIPBZQNI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.13, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(C2=CS/C(=C/C(C)=O)N2c2ccccc2)cc1
InChIKey: FFQNQSYDINVWLT-XDHOZWIPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.42, ALogP 4.68, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: FPFJGNVVGJROQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.92, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccc(C)cc3nc2-n2nc(C)cc2C)CC1
InChIKey: RGGHMAAGSRXBHT-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 428.54, ALogP 4.08, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2cccc(Oc3ccccc3)c2)N=C(S)NC1C
InChIKey: UVCZMGJNTSTJMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1
InChIKey: BHAIJGZQJXALAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.22, HBA 4, HBD 2, PSA 67.37, QED 0.76
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: FIGVSNMRZWISKU-JYEDVNODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.5, ALogP 2.5, HBA 7, HBD 3, PSA 128.53, QED 0.43
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1
InChIKey: NNWKQLTXMSTIAV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.54, ALogP 3.67, HBA 7, HBD 0, PSA 67.4, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccccc3)CC2)CC1
InChIKey: YAUVPEWOYAKODF-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 370.52, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): C(=C/c1nnc2c3ccccc3ncn12)\c1ccccc1
InChIKey: DXLKNLJOBCORBO-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.31, ALogP 3.45, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cn1c(COc2ccc(F)cc2)nc2ccccc21
InChIKey: UELQPMYVOWTTFY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.28, ALogP 3.29, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1
InChIKey: WFCSVJVZGKXNHI-SREVYHEPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.24, ALogP 0.4, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
InChIKey: LFIBUXVSJGVTAP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.38, ALogP 2.72, HBA 5, HBD 2, PSA 82.89, QED 0.7
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: UJWVALWPWTVVHZ-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 272.3, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIKey: AWMRCOYYVOFYGS-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 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.79, ALogP 3.47, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O
InChIKey: AWXNEWQVXFZKLM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.49, ALogP 2.09, HBA 7, HBD 1, PSA 113.07, QED 0.44
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NNVHCUJNXAWNQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.59, ALogP 2.96, HBA 6, HBD 0, PSA 79.39, QED 0.5
Compound (SMILES): COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C
InChIKey: ZHJFTOZSJPMENA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.35, ALogP 2.85, HBA 7, HBD 0, PSA 78.63, QED 0.62
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1
InChIKey: LLPAEPYKDGRXDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 2.32, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccccc1OCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: SSVYDSGICPRIEE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 4.38, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1
InChIKey: BNUZZYCUNSGQCG-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 292.7, ALogP 2.55, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccccc1F
InChIKey: LBUKEOHIRXWIGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): COc1ccc(C(CNc2ncnc3sc(C)c(C)c23)N(C)C)cc1
InChIKey: HGLOPJZRUUMYDY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 356.5, ALogP 4.03, HBA 6, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C(C)C)c1
InChIKey: CEXGUVZGDPKWOT-QFIPXVFZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 499.59, ALogP 4.24, HBA 8, HBD 2, PSA 108.01, QED 0.43
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: HUCCTOAOZOVLBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: USCLNBSOLGJJGK-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 453.52, ALogP 3.2, HBA 6, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1
InChIKey: OBBARPPKDQFGAJ-PZJWPPBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.48, ALogP 1.22, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cn1c(S)nnc1-c1ccco1
InChIKey: DGJGYKBNBLOGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.22, ALogP 1.36, HBA 5, HBD 1, PSA 43.85, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: KPDRWLYMSASUDJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 520.68, ALogP 4.47, HBA 6, HBD 0, PSA 73.82, QED 0.36
Compound (SMILES): CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: LQRYDNVTECZQPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.45, ALogP 3.32, HBA 10, HBD 1, PSA 118.42, QED 0.38
Compound (SMILES): COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC
InChIKey: KYOLURBOMPBIKI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.28, ALogP 5.25, HBA 5, HBD 0, PSA 44.24, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: GOIRMFYSMBQYEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.36, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H]4COP(=O)(O)O[C@H]4[C@@H]3O)c2[nH]1
InChIKey: YUFCOOWNNHGGOD-BAFHMCBBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 424.1, ALogP -0.76, HBA 10, HBD 4, PSA 174.81, QED 0.34
Compound (SMILES): COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC
InChIKey: BAGOULQZYKWFAB-PKNBQFBNSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.36, ALogP 2.33, HBA 6, HBD 2, PSA 92.61, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1
InChIKey: VQHFPAOGLORTKH-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 317.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZNPBBXGLMNGMQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.49, ALogP 3.7, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1
InChIKey: WZYRTIAFKAHNLI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 3.81, HBA 4, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: ZARSCAPHAMVDNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 2.21, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): COc1cccc(C2C=C(c3ccc(OC)cc3OC)Nc3nnnn32)c1
InChIKey: APQXVZLYDKPSFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): Sc1nnc(-c2cnccn2)n1-c1ccccc1
InChIKey: XOOAGBKDTUZPRC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.31, ALogP 2.01, HBA 6, HBD 1, PSA 56.49, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCNC3)C2)c1
InChIKey: BEPDESFVCNERGF-MRXNPFEDSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.36, ALogP 2.17, HBA 3, HBD 2, PSA 68.16, QED 0.83
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: BTJDPQCUBBJLPC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cc(C)nc(SCc2ccc3nonc3c2)n1
InChIKey: NGVSUMBHUQWLLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.33, ALogP 2.92, HBA 6, HBD 0, PSA 64.7, QED 0.54
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1
InChIKey: LKSOXZFPPRSRAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 2.18, HBA 6, HBD 1, PSA 93.51, QED 0.8
Compound (SMILES): Cc1cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2oc1=O
InChIKey: CSSIVLWXGWMEOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.34, ALogP 2.63, HBA 5, HBD 3, PSA 118.41, QED 0.22
Compound (SMILES): Sc1ncnc2c1ncn2C1CCCO1
InChIKey: DXIBRFHEZZOPFH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 222.27, ALogP 1.42, HBA 6, HBD 1, PSA 52.83, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)NNC(=S)NCc1ccc(Cl)cc1
InChIKey: VWXNDAUGFVJILB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.87, ALogP 2.97, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(OC)cc1
InChIKey: LMENYFVKCKERJR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.45, ALogP 1.72, HBA 11, HBD 2, PSA 132.48, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIKey: CGQLYMAPGNAOGV-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.53, ALogP 3.34, HBA 6, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: QOWLTDIDIBFJBQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.37, ALogP 2.32, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)cc1
InChIKey: BBRFAFKKDYMBFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.61, ALogP 3.59, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: ZXDAHFFWCOJCDN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.41, ALogP 3.23, HBA 8, HBD 1, PSA 105.76, QED 0.66
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1
InChIKey: GLXABBVTCQYOKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.4, ALogP 0.18, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)CC1
InChIKey: FGRJJHSFBGHOOY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.23, ALogP 2.16, HBA 6, HBD 1, PSA 96.38, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)nc1
InChIKey: VZKPPKRROVTPMC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 2.94, HBA 4, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: FROWLHVIOIHEQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIKey: FXDPTAUXQSIQBK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 1.66, HBA 6, HBD 1, PSA 84.66, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1
InChIKey: CZVHCFKUXGRABC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.32, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1OC
InChIKey: IIDFAXMMSCHQJR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.41, ALogP 3.3, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)cc1
InChIKey: URSCGRASVSZIBN-NTCAYCPXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.4, ALogP 4.52, HBA 5, HBD 2, PSA 71.17, QED 0.56
Compound (SMILES): Oc1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: IJLXVKPGJDODPJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NCC3CCCO3)o2)cc1
InChIKey: HRYHSNYMCTYUOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.4, ALogP 3.17, HBA 5, HBD 1, PSA 69.93, QED 0.8
Compound (SMILES): COc1ccc(-n2c(SCC(N)=O)nnc2-c2cccnc2)cc1
InChIKey: FBCBDASUKLALDP-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 341.4, ALogP 1.92, HBA 7, HBD 1, PSA 95.92, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1
InChIKey: YAJZGDOXDZTGPE-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.41, ALogP 3.01, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1
InChIKey: MAOSDFWKUINCAT-JLHYYAGUSA-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 385.47, ALogP 3.8, HBA 4, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1
InChIKey: FCNBFCGFCDCKDN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 529.64, ALogP 2.54, HBA 6, HBD 1, PSA 113.09, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: DZLDMWHRLSFSIJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.32, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ABMYGSSLUNZNLN-SNLOLGNNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 569.68, ALogP 4.84, HBA 5, HBD 0, PSA 71.85, QED 0.38
Compound (SMILES): c1cc(CSc2ncnc3[nH]cnc23)ccn1
InChIKey: RRVUXHSNKGVUPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.29, ALogP 2.04, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c1
InChIKey: RXLWAQRLBQTZTK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 414.47, ALogP 4.53, HBA 5, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCCC2)cc1
InChIKey: CDYOBRYYUHQOQI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.33, ALogP 3.4, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCOc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OCC
InChIKey: UXKCQWZFZDBUQG-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 372.43, ALogP 3.14, HBA 6, HBD 4, PSA 116.28, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1.Cl
InChIKey: BLNMMSAFWPTARQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 1.92, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)o1
InChIKey: RGPVISBQWQXVRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.01, ALogP 6.53, HBA 7, HBD 0, PSA 68.46, QED 0.28