lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1ccc(Br)cc1
InChIKey: GXDFCYIUGFHKFJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.25, ALogP 4.21, HBA 3, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: FEECDOSESTYDCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.37, ALogP 1.4, HBA 9, HBD 2, PSA 106.85, QED 0.82
Compound (SMILES): Cc1ccsc1C1NC(=O)c2ccccc2N1
InChIKey: IJMUONPEFZBARK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.32, ALogP 2.91, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PZFCBPRXZOFTPN-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 474.56, ALogP 2.27, HBA 9, HBD 0, PSA 103.62, QED 0.36
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S
InChIKey: BAYIKGKTRILIHC-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.96, ALogP 4.03, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(NN1CCOCC1)c1cc(-c2cccc(Cl)c2)nc2ccccc12
InChIKey: MQOSYYGIOBPDDW-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 367.84, ALogP 3.53, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): Cl.O=C(Cc1ccccn1)Nc1ccccc1
InChIKey: YJFYHLUYKSOGBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 2.26, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: MDZZWZVMJUEZSE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.38, ALogP 3.31, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): COc1ccc2oc(C)c(C(=O)NN)c2c1
InChIKey: SPJZZHDHTDVXNA-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 220.23, ALogP 1.35, HBA 4, HBD 2, PSA 77.49, QED 0.45
Compound (SMILES): Nc1ccc(Oc2ccc(F)cc2)nc1
InChIKey: KJADQTVNOQCJCC-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 204.2, ALogP 2.6, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1NC(=O)N(Cc1ccccc1)C(C)C
InChIKey: YHLZTCWSFZAHNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.43, ALogP 5.09, HBA 3, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cnc(O)nc1O
InChIKey: RCBSMCNHUCXUDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.27, ALogP 0.69, HBA 8, HBD 3, PSA 130.87, QED 0.69
Compound (SMILES): CC(N1CCOC1=O)S(=O)(=O)c1ccccc1
InChIKey: INWRDILEHUFOSF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.29, ALogP 1.26, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)cc(OC)c1
InChIKey: MIDJFBWPRNLTQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.53, ALogP 2.19, HBA 9, HBD 2, PSA 130.95, QED 0.52
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)ccc3OC)ccc2N2CCCCC2)cc1
InChIKey: QQWGZCDMOFUAQE-FRKPEAEDSA-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 551.67, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1C
InChIKey: ONNILAJZMSEOMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.37, ALogP 1.99, HBA 8, HBD 1, PSA 125.59, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OCC)c1
InChIKey: MBMWWIDEFTXBEE-UYRXBGFRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.3, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(C)CC1.Cl
InChIKey: FEPYCESRYNMBEQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11493.71 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.85, ALogP 3.13, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(C)cc2)cc1
InChIKey: DUEWDAIHBSLVJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 3.97, HBA 6, HBD 1, PSA 92.62, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIKey: DWWTYAKOKBFAKZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1
InChIKey: YHRWRCOWIRPHNC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.43, ALogP 3.51, HBA 5, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FKHSJJVEZGUWBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.53, ALogP 2.45, HBA 6, HBD 1, PSA 109.85, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIKey: NQWLMAOHYGNBFA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.5, ALogP 1.19, HBA 5, HBD 1, PSA 92.94, QED 0.83
Compound (SMILES): CSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1
InChIKey: INARSMCMPIQFFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.58, ALogP 3.22, HBA 6, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1
InChIKey: QCGZNIVQEZRRBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.39, ALogP 3.15, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): COc1cccc(CNc2ccc(Br)cn2)c1O
InChIKey: MBFLQGFNMKURDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.16, ALogP 3.17, HBA 4, HBD 2, PSA 54.38, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: QTVNMBRSHMLISR-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 367.33, ALogP 2.82, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2ccnc2)c1
InChIKey: NXOBUSQGOUDDAI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.34, ALogP 1.16, HBA 6, HBD 1, PSA 107.13, QED 0.47
Compound (SMILES): CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: HWXXVUJFLTWVEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.38, ALogP 3.87, HBA 6, HBD 1, PSA 115.38, QED 0.63
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: VOKVCOKHKXLBPC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.31, ALogP 2.07, HBA 3, HBD 3, PSA 103.7, QED 0.79
Compound (SMILES): Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)N3CCCN23)cc1
InChIKey: KXKLSSBTIXVEBA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.82, ALogP 4.21, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: MGXOZJCZGIVWLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.56, ALogP 1.71, HBA 7, HBD 3, PSA 129.99, QED 0.52
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: SRPOXSMTEGAKDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.38, ALogP 3.36, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1
InChIKey: OQJHODCBOFNAEM-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 486.6, ALogP 3.97, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)cc1N
InChIKey: OLCMNCWEUMBNIS-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 187.63, ALogP 1.94, HBA 3, HBD 1, PSA 44.48, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1
InChIKey: YYPIVDOHTASWAB-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 17711.2 nM (pChEMBL 4.75)
Descriptors: MW 393.51, ALogP 2.19, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl
InChIKey: KIJVRPOKXKPXES-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 265.36, ALogP 3.89, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COC(=O)C(C(=O)OC)c1ccc(-n2cccc2)cc1
InChIKey: LILLDJXVUQUKJQ-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 273.29, ALogP 1.91, HBA 5, HBD 0, PSA 57.53, QED 0.63
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCc1cccnc1)NCc1cccnc1
InChIKey: IQCPIFZWFNQXGB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.56, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccco3)cc2nn1CCOC
InChIKey: JXOIQXOMHOCFAO-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 343.38, ALogP 2.6, HBA 6, HBD 1, PSA 78.52, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIKey: XMEPFSKJEAPVNT-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 346.41, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): O=C(Nc1cnc(O)nc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: JLBFXFJVOSXWBX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.21, ALogP 0.96, HBA 9, HBD 3, PSA 181.62, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1
InChIKey: RSYCVESFMFLJAO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89205 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.91, ALogP 5.42, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): Cc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: XKLGLMOCXWEWRD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.23, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccc(C)cc3)cc2nn1CC
InChIKey: PAASXUPVYHDADL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): c1ccc(-c2cn(-c3ccccc3)c3ncnc(N4CCCCC4)c23)cc1
InChIKey: VYCJKCXDVGKDGV-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 354.46, ALogP 5.08, HBA 4, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1
InChIKey: SEIDFSYKODUTNC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.33, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)sc2c1
InChIKey: QBIBFMUMQVPSTA-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21
InChIKey: AEEMKLGKYAOKOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.8, ALogP 2.59, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1
InChIKey: KHGLXEIEMQBFOQ-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 375.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: AVIGRFVAIULLAQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.72, ALogP 3.03, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: OUQGKBAYDZZSIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.66, ALogP 5.01, HBA 5, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: JKRNYSMGLKKINP-ULKQKBTCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.49, ALogP 4.58, HBA 7, HBD 1, PSA 95.16, QED 0.56
Compound (SMILES): Cl.O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: PIYVERAPOAZRBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: VTNZUROOVLDITC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.35, ALogP 1.66, HBA 7, HBD 2, PSA 114.08, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: GSJAVDQBOSAGQM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.79, ALogP 4.1, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIKey: XVUOIWIIQVGWAJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.4, ALogP 4.1, HBA 8, HBD 1, PSA 158.75, QED 0.23
Compound (SMILES): COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: APIFINQJILNNHK-ACCUITESSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.36, ALogP 4.34, HBA 4, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1
InChIKey: YEEMMWPOAWHNOS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: YKAPTNHJXOXVNR-UKTHLTGXSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 3849.65 nM (pChEMBL 5.420000076293945)
Descriptors: MW 311.3, ALogP 2.97, HBA 5, HBD 1, PSA 109.17, QED 0.39
Compound (SMILES): Oc1c(C(c2ccco2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2ncnn12
InChIKey: POXMPAGVAMHLHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.59, ALogP 4.59, HBA 8, HBD 1, PSA 70.04, QED 0.39
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)c1
InChIKey: XQLWZVPEHAQDNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VUYSZSSFJKWRMX-GXDHUFHOSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9935 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1
InChIKey: WQYVSCOZKKSBGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.2, ALogP 3.63, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(OC(C)=O)cc2)S1
InChIKey: WZXDTGAMXTVSDJ-MDWZMJQESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.43, ALogP 2.88, HBA 7, HBD 0, PSA 82.03, QED 0.45
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: GOFMZYXSJNCELR-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1
InChIKey: HFJJEFNDODKUER-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.32, ALogP 4.04, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1
InChIKey: AHASJIZTACJIMC-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 424.48, ALogP 1.83, HBA 6, HBD 1, PSA 100.62, QED 0.8
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: YXJOHKAAKQPDFR-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIKey: WWZVTLIQPPVZEL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.37, ALogP 3.62, HBA 3, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2s1
InChIKey: JFMKAJVOAZEPMX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.42, ALogP 4.65, HBA 7, HBD 0, PSA 90.17, QED 0.45
Compound (SMILES): Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O
InChIKey: OHDSQTULPMWOPD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.32, ALogP 1.84, HBA 5, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIKey: XXWZVUNFJGSXBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.39, ALogP 1.62, HBA 7, HBD 1, PSA 108.64, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: LYTUULBNMPEELR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.34, ALogP 4.17, HBA 4, HBD 0, PSA 64.35, QED 0.52
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(Oc2ccccc2)c1
InChIKey: MBVQXROOHJHRLV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.4, ALogP 4.84, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)n[nH]c1O
InChIKey: WWAQEVYNNMDUAM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTJPHLOIVZIECA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.43, ALogP 2.32, HBA 9, HBD 1, PSA 84.38, QED 0.6
Compound (SMILES): O=C(CNC(=O)/C=C/c1ccco1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: GGPCJJVFMPFICZ-KQTYFLINSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 338.32, ALogP 2.91, HBA 5, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNVSMZRRBUIYQH-AZJSCORLSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.5, ALogP 5.37, HBA 2, HBD 0, PSA 13.11, QED 0.69
Compound (SMILES): Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: CBACPFGSVXIUFQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.79, ALogP 3.06, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2
InChIKey: DNJCOYQCPWJMLI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.45, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: PZBLLGVIBQGNJL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 469.5, ALogP 2.9, HBA 8, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: QAPZABKXCNEDCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: QHCNJZJOMWELFP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 4.05, HBA 7, HBD 1, PSA 77.13, QED 0.36
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: ZXSKFWGDTVMHSO-VURMDHGXSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.27, ALogP 2.62, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: JCEPOUFXZCBVLC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 3.71, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): N=C1/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N=C2SC=CN12
InChIKey: FNEJQEBATASNNC-UTVFFRKMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 57580 nM (pChEMBL 4.239999771118164)
Descriptors: MW 339.33, ALogP 2.28, HBA 6, HBD 2, PSA 106.96, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)c1snnc1-c1ccccc1
InChIKey: FYICUJZMVZVTIF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 4287 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.27, ALogP 4.34, HBA 5, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: WVTICDGJFPMVGB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.89, ALogP 4.05, HBA 6, HBD 1, PSA 67.6, QED 0.65