lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIKey: PEWNJAGVBWDEKF-NIVQCIBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.49, ALogP 4.57, HBA 4, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Oc2c(C)occc2=O)cc1OC
InChIKey: XZWOCGWDDOZWDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.27, ALogP 2.18, HBA 6, HBD 0, PSA 74.97, QED 0.8
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: JOFOBYLZNGALIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.53, ALogP 2.7, HBA 7, HBD 2, PSA 94.58, QED 0.49
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1OCC(O)CNC1CCCC1
InChIKey: WKPGCSSSQCDTAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.32, ALogP 1.87, HBA 5, HBD 2, PSA 84.63, QED 0.59
Compound (SMILES): CC(=O)NC(Cc1ccc(O)cc1)C(=O)NN
InChIKey: CRZZRSWETKBGET-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.26, ALogP -0.57, HBA 4, HBD 4, PSA 104.45, QED 0.32
Compound (SMILES): O=C1C=CC(=NNc2ccccc2)C=CC1=O
InChIKey: FANCAJKOSFUJAW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 226.24, ALogP 1.72, HBA 4, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: RAIFGPADPZGSFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.37, ALogP 1.84, HBA 4, HBD 1, PSA 82.86, QED 0.92
Compound (SMILES): COc1ccc(C(=O)COc2ccccc2C#N)cc1
InChIKey: YTWLDSXEGKOPEF-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 267.28, ALogP 2.83, HBA 4, HBD 0, PSA 59.32, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nnc(Cc3ccc(-c4ccccc4)cc3)o2)o1
InChIKey: IBZCYWMGCBNKEV-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 401.47, ALogP 4.48, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: LXRVVDXAWWDYIG-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 474.57, ALogP 3.95, HBA 9, HBD 1, PSA 106.26, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O.[K+]
InChIKey: CUQHOFAEIPGLBH-ZFINNJDLSA-M
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 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CN(C)c1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIKey: AZOPECUUMRZTJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.81, ALogP 4.4, HBA 4, HBD 0, PSA 52.81, QED 0.71
Compound (SMILES): Clc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: RBYKWIYTYCYFOG-UHFFFAOYSA-M
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 260.77, ALogP 3.89, HBA 1, HBD 0, PSA 3.88, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1
InChIKey: XGMCYKRHLKWXRB-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 349.42, ALogP 5.1, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCC1CCOCC1
InChIKey: XZYPPXNXLYRWOX-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 421.54, ALogP 2.59, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCn1c(SCCC#N)nnc1-c1ccncc1
InChIKey: HYHNRTGXBSEYIJ-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 259.34, ALogP 2.37, HBA 6, HBD 0, PSA 67.39, QED 0.61
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC.O
InChIKey: QBYYXIDJOFZORM-LBPAWUGGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): N=C(NOC(=O)c1cccc(Br)c1)c1ccccc1
InChIKey: UDFFTDNEEOMUIJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.16, ALogP 3.14, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccco1
InChIKey: MCGYPIOCZXKALM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.21, ALogP 2.61, HBA 5, HBD 0, PSA 69.65, QED 0.4
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CNC2CCCCC2)cc1
InChIKey: AZLIJBXIYNQDQZ-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 441.58, ALogP 5.45, HBA 4, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): Cc1cccc(C)c1OC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: QDIBROZJVKGXOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.38, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)n1Cc1ccco1
InChIKey: YKDRYBGUQBXRAS-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 388.45, ALogP 2.44, HBA 8, HBD 0, PSA 86.53, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KWPBNLGNSFIDPC-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 336.48, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COCCN(C(=O)C1CC1)c1nnc(-c2cccc(C)c2)s1
InChIKey: JLVIQNRNQLQFAS-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 317.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccn1)N(c1ccc(Br)cc1)C2=O
InChIKey: RIEHVCXMIBPWKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.22, ALogP 3.63, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=S(=O)(O)c1nc2ccccc2n1Cc1cccc2ccccc12
InChIKey: HXWVVSRHIFAIHE-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 338.39, ALogP 3.48, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC
InChIKey: XYHVRXPIWOEQIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.47, ALogP 4.28, HBA 6, HBD 2, PSA 85.89, QED 0.61
Compound (SMILES): COc1ccc2cc(CCNC(=O)CC(C)(C)C)c(O)nc2c1
InChIKey: QPRUKECINOFLFK-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 316.4, ALogP 3.04, HBA 4, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCC3(C)COC3)no2)c(Cl)c1
InChIKey: MDMNJDSUFKNQCT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.8, ALogP 2.68, HBA 6, HBD 1, PSA 82.82, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: XVOQYYUBUWWDFY-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 342.46, ALogP 3.14, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N
InChIKey: ROBPPIZXVRAKTK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 1, PSA 95.72, QED 0.94
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1O
InChIKey: QZQICDMSOGFHGN-XYOKQWHBSA-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 341.39, ALogP 4.03, HBA 5, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: MEPMXLSZJPXZAH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.35, ALogP 1.91, HBA 6, HBD 3, PSA 134.31, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: RRFMQRSLXDVIBU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.86, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)N1CCOCC1
InChIKey: UBKMUCHKXCSEEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.39, ALogP 1.75, HBA 7, HBD 0, PSA 68.46, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3c4ccccc4nc(O)n3n2)c1)N1CCCC1
InChIKey: MLXZZQXUAVHVTH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.44, ALogP 2.43, HBA 7, HBD 1, PSA 100.69, QED 0.57
Compound (SMILES): COC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.[Cl-]
InChIKey: XMCHHEYNMPSVPR-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 335.18, ALogP 2.41, HBA 3, HBD 0, PSA 47.25, QED 0.49
Compound (SMILES): CCC(C)c1ccc(NC(=O)NCCN2CCCCC2)cc1
InChIKey: LTADXZKUHAHAGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.45, ALogP 3.81, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCCN1C(=O)NCc1ccccc1
InChIKey: DWBRGFLEMOAJKW-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 371.87, ALogP 3.33, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: RIDZRZGVVQZGPD-XDHOZWIPSA-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 484.58, ALogP 4.06, HBA 5, HBD 0, PSA 83.47, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1
InChIKey: ZENCZLBDXHWVRN-HWKANZROSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.35, ALogP 2.66, HBA 4, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3ccccc3c2C)CC1
InChIKey: SQZJIWBDRFFQNA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 3.71, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): Cc1ccc2c(COC(=O)C3=COCCO3)cc(=O)oc2c1
InChIKey: ZJLQKDZOKLLZTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.28, ALogP 2.03, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CC(=O)NC(=S)NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: XKOAUYGUSAMJBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.31, ALogP 0.02, HBA 6, HBD 3, PSA 122.6, QED 0.41
Compound (SMILES): FCCCOc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: OXXDZDANKONPNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 4.69, HBA 3, HBD 0, PSA 35.01, QED 0.62
Compound (SMILES): CC(C)CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: VVRMAPMDASACLE-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 421.53, ALogP 4.15, HBA 5, HBD 0, PSA 82.83, QED 0.42
Compound (SMILES): C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: JOGAZQIMKIEKFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 4.53, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: KFKAEUKQQVPHHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.81, ALogP 4.26, HBA 8, HBD 1, PSA 99.37, QED 0.57
Compound (SMILES): CCCCSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: VEXYSTBRVLYBQC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.38, ALogP 3.55, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2csc(C(C)=O)c2)CC1
InChIKey: CHPQQYGZLNHYOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.97, ALogP 4.99, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCOC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIKey: ZGRKARDZFYUSJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.51, ALogP 4.09, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2
InChIKey: CUYLZCZSFHOVEQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.31, ALogP 3.48, HBA 5, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): CCN(CCn1cccn1)C(=O)c1cc(COc2ccccc2SC)on1
InChIKey: FMGOPHWWUUXPSQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.48, ALogP 3.33, HBA 7, HBD 0, PSA 73.39, QED 0.53
Compound (SMILES): COCCn1nnnc1SCC(=O)c1ccc(F)cc1
InChIKey: SLQLASNGYVBXJO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 296.33, ALogP 1.43, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): COCCN1Cc2cccc(C(=O)NCc3ccccc3OC)c2C1=O
InChIKey: QOQKLLKNVIJYAX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.41, ALogP 2.23, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=c1c(-c2ccnn2-c2ccccc2F)cnc2n1CCS2
InChIKey: VFXXEKAJEGQNMJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.35, ALogP 2.34, HBA 6, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CC(=O)N1CCN(CCN(CC2C(C)C=C(C)CC2C)C(C)=O)CC1
InChIKey: HRUBGZMAOSUVOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.52, ALogP 2.24, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)n[nH]c1O
InChIKey: WGASOBUQZUNUIZ-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 329.32, ALogP 2.25, HBA 6, HBD 4, PSA 140.96, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1
InChIKey: IPZPMRPGGYOMDF-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 318.38, ALogP 3.82, HBA 3, HBD 1, PSA 64.68, QED 0.34
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: ATCQUPCNWOZYRD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.46, ALogP 2.68, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): COc1cccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)c1OC
InChIKey: VHCLARFHWMFPRB-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 407.3, ALogP 4.52, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(S)NCCc2ccccc2)cc1
InChIKey: KGQKFLZHOAOMLY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.45, ALogP 1.91, HBA 5, HBD 3, PSA 113.7, QED 0.22
Compound (SMILES): CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIKey: JUXXHPAHMOMOQS-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 368.52, ALogP 3.14, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1
InChIKey: NLHJENVWIWZJLA-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 387.9, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIKey: ONZQNLLPZSWGMI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 < 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 367.41, ALogP 2.93, HBA 8, HBD 0, PSA 78.44, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C2=NN=C(NCC3CCCO3)SC2)cc1
InChIKey: RXUFKHRJDTWTLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 2.22, HBA 6, HBD 2, PSA 75.08, QED 0.89
Compound (SMILES): CCCc1cc(=O)[nH]c(-n2nc3c(c2O)CCCC3)n1
InChIKey: NYVKPUSMCWUKIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 1.49, HBA 5, HBD 2, PSA 83.8, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
InChIKey: FIKJMOZOAKVRGH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 2.48, HBA 6, HBD 0, PSA 97.82, QED 0.6
Compound (SMILES): O=C(C1CCN(Cc2cc(Cl)ccc2O)CC1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: OTZCEMSKZXEDEO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.98, ALogP 3.6, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1
InChIKey: NFSDYJKEOCQTKX-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 577.56, ALogP 3.63, HBA 8, HBD 2, PSA 140.34, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(OCC4CCCO4)cc3)CC2)cc1
InChIKey: VEFKHNDREGYEHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.49, ALogP 3.22, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIKey: ZPWUWWJKUYZCKZ-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  15300 nM (pChEMBL 4.815000057220459)
Descriptors: MW 248.35, ALogP 3.79, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): COC(=O)c1ccc(CSc2n[nH]c3c4ccccc4nc-3n2)cc1
InChIKey: CLSZFUBSIQEEHA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.4, ALogP 3.54, HBA 6, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ILJZPYKOBIVELE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.36, ALogP 5.05, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CC(C)OCCCN=C(S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: CJIVMIGXKJMQAQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.96, ALogP 4.34, HBA 3, HBD 1, PSA 41.9, QED 0.25
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCc2ccccc21
InChIKey: YWOHSJHERWEGJE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.2, ALogP 3.42, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIKey: JKTXJKDVEZLINF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.49, ALogP 1.61, HBA 7, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): COc1ccccc1C1(CC(=O)Nc2nccs2)CCOC(C(C)C)C1
InChIKey: WEAYXTHQDNTUMJ-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 374.51, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): CCN(CC)CCCCCOc1ccccc1OC
InChIKey: MBMSEFRHRZKQEO-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 265.4, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C3CC3(Cl)Cl)cc2)cc1
InChIKey: HQEHSLRUAMVVQG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.22, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1
InChIKey: ZCMUHSGGDJMQIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.87, ALogP 3.8, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COC(C(=O)N1CCC(CCC(=O)Nc2ccccc2)CC1)c1ccccc1
InChIKey: YKFOKZOILUSDRL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.49, ALogP 4.03, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1
InChIKey: FIDOAVNGRAIJLK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.35, ALogP 3.36, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)no2)c1
InChIKey: HCLPZRVPLUBQAI-GASCZTMLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.41, ALogP 3.12, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c1Cl
InChIKey: KLKYRRPAKBREKC-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 431.3, ALogP 3.04, HBA 6, HBD 1, PSA 102.43, QED 0.68
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)o1
InChIKey: QZZAZCCIYBRTIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.47, ALogP 1.17, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3OC)CC2)c1C
InChIKey: YGLXNWNMISTXHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 4.39, HBA 6, HBD 0, PSA 64.01, QED 0.45
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC
InChIKey: UXYQLZISHHXXSY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 535.62, ALogP 4.74, HBA 7, HBD 1, PSA 107.06, QED 0.35
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)NC1CCCCC1
InChIKey: DEEBYEHDFUOGDE-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 295.81, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1ccc(C(=O)/C=C2\Sc3ccccc3N2C)cc1
InChIKey: UQGDGKXDRXRBGM-BOPFTXTBSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIKey: JHPMKBHOIOUOPN-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 361.27, ALogP 3.93, HBA 5, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccnc1
InChIKey: VBHHJNOVSODYRA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 2.99, HBA 6, HBD 0, PSA 60.67, QED 0.53