lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1
InChIKey: TZIHFGCOZNRIDL-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 280.33, ALogP 3.85, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(Cl)cc1
InChIKey: SMJLRKKQPDCJMZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.82, ALogP 3.22, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1
InChIKey: HCWXZJBIISZEIF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.45, ALogP 2.72, HBA 5, HBD 1, PSA 77.98, QED 0.57
Compound (SMILES): Cc1cc(C(=O)COC(=O)C(C)NC(N)=O)c(C)n1Cc1ccco1
InChIKey: MCZDSOVRUYUSMW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.37, ALogP 1.53, HBA 6, HBD 2, PSA 116.56, QED 0.58
Compound (SMILES): Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc12
InChIKey: VBSVURNLFBWCHH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.37, ALogP 2.76, HBA 5, HBD 3, PSA 99.52, QED 0.64
Compound (SMILES): CC(CC#CCN1CCOCC1)OCCC#N
InChIKey: AAFUEGLNUSDCRU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 236.31, ALogP 1.03, HBA 4, HBD 0, PSA 45.49, QED 0.53
Compound (SMILES): CCCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O
InChIKey: TUSDLRVFDCVLQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.43, ALogP 1.5, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIKey: CSPFKVCILUXWMN-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 476, ALogP 6.06, HBA 3, HBD 0, PSA 28.48, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: YBRGSFBFGNUDDE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.45, ALogP 2.91, HBA 7, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): CCn1nnc2cc(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)ccc21
InChIKey: PBTAQNHSELMEPT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.84, ALogP 2.76, HBA 6, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIKey: SXIDSPSGHYOOSV-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 275.4, ALogP 3.87, HBA 3, HBD 1, PSA 50.68, QED 0.81
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2CC1C
InChIKey: AZYXMEGQHOWIRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.66, ALogP 3.73, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1
InChIKey: JIDLQVJSXXNSMO-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 367.43, ALogP 3.78, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: VSTYRJRZSYSMMD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.5, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)cc1Cl
InChIKey: FKCZDNSJJIAWNZ-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 424.91, ALogP 4.86, HBA 6, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1ccsc1
InChIKey: UMSWMQBNVXZWOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.81, ALogP 4.06, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl
InChIKey: JQCXEPZWQOHXGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.17, ALogP 4.31, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc2cccnc12
InChIKey: HQXWRFZVBMMQQG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 3.16, HBA 5, HBD 1, PSA 94.36, QED 0.57
Compound (SMILES): CC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIKey: DGFWCGTXBUOZKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 4.85, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(-c3ccco3)nc2n1
InChIKey: WVWLLCHVODUKGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.23, ALogP 2, HBA 5, HBD 0, PSA 56.22, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12
InChIKey: RRQWBBSTNXXMAE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.43, ALogP 3.74, HBA 4, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIKey: SRDAVSNOFJTRPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.45, ALogP 3.61, HBA 4, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: SGJIDWZHDXEGKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.09, ALogP 6.15, HBA 5, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIKey: HEKQPZAECPXZPF-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 363.37, ALogP 3.69, HBA 5, HBD 0, PSA 76.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1
InChIKey: HLDZYJMFTYHPIB-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 319.39, ALogP 1.65, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: AAQJAJYYYBNGNE-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 394.5, ALogP 3.49, HBA 6, HBD 0, PSA 62.47, QED 0.62
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12
InChIKey: MMNCBXSKJLSAAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.47, ALogP 4.37, HBA 6, HBD 0, PSA 97.55, QED 0.43
Compound (SMILES): CCn1cc(CN=C(S)Nc2cccc3ccccc23)cn1
InChIKey: GITBRWAWESCPAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.43, ALogP 3.95, HBA 3, HBD 2, PSA 42.21, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: LJXCXQADFNOJJD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.34, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccccc2F)nc(C(C)C)n1
InChIKey: RJIDGFPJYQANQH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.34, ALogP 3.07, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCNC(=O)COC(=O)COc1ccc(Cl)cc1C
InChIKey: ZZCADUONAKAZOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.73, ALogP 1.71, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCCCCC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: WECBGJDKDGFFBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.49, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): Cc1cccc2c(O)c(C(=O)NCCc3ccccc3)cnc12
InChIKey: XZIPZOJQSBKXJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.37, ALogP 3.22, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): C=CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c1ccccc1Br
InChIKey: LZKCCFZHNCDWGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.35, ALogP 3.6, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COc1cc(OC)c(CN2CCCN(C)CC2)cc1Br
InChIKey: KEDKUNDQJRZHCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.27, ALogP 2.6, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccccc2)C1
InChIKey: UYJZGNTWBBVMPJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 384.42, ALogP 0.81, HBA 5, HBD 2, PSA 107.94, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(SC)nn(CC(=O)Nc3ccc(C)c(Cl)c3)c2N)cc1
InChIKey: QYJBERPYSFSKNW-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481, ALogP 3.63, HBA 8, HBD 2, PSA 116.31, QED 0.5
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIKey: LAIRITDBPZETLX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.57, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3ccc(C(C)C)cc3)c2C)cc1
InChIKey: XPKZEYMCDBRTHK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.46, ALogP 3.54, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1OC
InChIKey: FMJQYJVZKKBSMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.44, ALogP 2.84, HBA 6, HBD 0, PSA 64.02, QED 0.82
Compound (SMILES): Cc1nn(C(C)C(=O)NC2CCC(C)CC2)c(=O)c2c1sc1ccccc12
InChIKey: MONUGVUVLVXEDT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.52, ALogP 4.18, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1noc(N)c1C(=O)Nc1ccccc1F
InChIKey: KDNSKCVKDHPSNJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 235.22, ALogP 1.96, HBA 4, HBD 2, PSA 81.15, QED 0.83
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: BDTBVTIWELVXGZ-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 478.55, ALogP 5.39, HBA 5, HBD 1, PSA 87.79, QED 0.39
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21
InChIKey: JERFREPZNVYMPS-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.52, ALogP 2.61, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): CC(=O)NCCOC(=O)Nc1ccncc1
InChIKey: WARVAHXHBDTQOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.23, ALogP 0.77, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCCCOC(C)C)CC3)sc2n1
InChIKey: XJTJGZBCTYRQSL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.51, ALogP 1.61, HBA 8, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(C)=O)cc2)ccc1O
InChIKey: BNVMVJPYOUTTPS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 571.63, ALogP 3.81, HBA 9, HBD 2, PSA 135.88, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccccc2NC(=O)C2C3C=CC(C3)C2C(=O)O)o1
InChIKey: ZJSKTJDQFHRUOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.72, HBA 3, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): COc1ccc(C2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)cc1Cl
InChIKey: HICQVDFZODOJKK-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 443.97, ALogP 6.41, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Cl.NCC(O)c1ccc(O)cc1
InChIKey: PUMZXCBVHLCWQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): Br.COc1cccc(C(=O)CSc2nccn2C)c1
InChIKey: HAVVTBUZMUUGML-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 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O
InChIKey: ORKHBYZUQKDOHF-INIZCTEOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.4, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIKey: BOHKXTGKCZWNNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.9, ALogP 3.29, HBA 4, HBD 2, PSA 56.84, QED 0.8
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: OVBQSDPVNITYDH-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. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.43, ALogP 1.09, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1
InChIKey: FGQPNVSSEWTFSY-VBKFSLOCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.83, HBA 4, HBD 2, PSA 90.8, QED 0.48
Compound (SMILES): CCOCCCNCc1ccc(Cl)cc1
InChIKey: KKWRRKNIQSXWIT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.74, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN=C(NS(=O)(=O)c2cccs2)c2ccccc2)cc1
InChIKey: BGMRTNLGJIJILM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.58, ALogP 2.36, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1
InChIKey: XBDBHARXZFENGV-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 310.36, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccco3)n2)cc1
InChIKey: YBNLMMFNTSNWEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.62, ALogP 1.9, HBA 10, HBD 1, PSA 127.85, QED 0.39
Compound (SMILES): Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1
InChIKey: GRDMKWNZICNMIC-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 464.33, ALogP 4.94, HBA 7, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: IPMXSCDSDBCFQB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.45, ALogP 2.62, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: KIGRWDOPPTVSFA-LURJTMIESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.24, ALogP 0.41, HBA 4, HBD 3, PSA 102.68, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: JJAQXWFXURRJFN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.54, ALogP 2.39, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc2sccc21
InChIKey: LHCWHVCSGKAYTI-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 409.56, ALogP 3.93, HBA 4, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5)CC4)nnc(C)c3c2C)cc1
InChIKey: MJBAERMZXOIGFA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.6, ALogP 4.02, HBA 7, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC
InChIKey: JYZBFQJEGBCKPX-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 458.5, ALogP 2.86, HBA 8, HBD 2, PSA 128.74, QED 0.53
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC
InChIKey: RQASZRFUOZOPKW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.56, ALogP 5.82, HBA 7, HBD 2, PSA 85.62, QED 0.34
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)c1Cl
InChIKey: YMGQRBKBOQRJNY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 413.33, ALogP 4.68, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(C)(=O)=O
InChIKey: SSGVNPCMYIYLNZ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.55, ALogP 2.51, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1
InChIKey: UPRJULRFEWRHNS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.5, ALogP 2.5, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CN=C(S)NNC(=O)CNc1ccc(C)c(Cl)c1
InChIKey: NUXZCMSOHVJGRL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 286.79, ALogP 1.6, HBA 3, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): COCCn1nnnc1CN1C2CCCC1CC(NC(C)=O)C2
InChIKey: WCMYUVDBWAGWPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 0.34, HBA 7, HBD 1, PSA 85.17, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N3CCCCC3C)n2)n1
InChIKey: HLBBWZKNLUQDOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.87, ALogP 3.1, HBA 6, HBD 0, PSA 77.32, QED 0.75
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)N1CCCc2ccccc21
InChIKey: CKZHIVFAECKZSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1
InChIKey: YHFXEFVLTKVIHI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.5, ALogP 3.65, HBA 6, HBD 1, PSA 94.17, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1
InChIKey: DCAZCKMMEAPQGQ-YKLXMYAUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 5.03, HBA 6, HBD 1, PSA 92.55, QED 0.31
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl
InChIKey: KMBJXOGZAYBDSM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 315.59, ALogP 4.22, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: HYNFGUHAYZBBCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIKey: AJFPYLYAZVXEFD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.37, ALogP 2.5, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CSCc1ccc(C(=O)Nc2cccc(C)c2C)cc1
InChIKey: KKGRBIMGYGYERK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.41, ALogP 4.42, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: MGYXYWSEGUYAPV-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 277.32, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1
InChIKey: QJMYPEJRWQHFJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 3.21, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OCCOc2ccccc2C)cc1
InChIKey: BNNAWJIRHXTSEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCOc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIKey: CRYOZOXBDDLJDR-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 264.39, ALogP 2.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl
InChIKey: IDLSITKDRVDKRV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C)c3n2)c1
InChIKey: OASWZGWWOIMIEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.38, ALogP 3.28, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIKey: PGWVDPTZCODQTF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.51, ALogP 1.74, HBA 8, HBD 0, PSA 111.46, QED 0.52