lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCNc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1
InChIKey: AUDXMIMLQFERMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.36, ALogP 2.38, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): O=C(Cn1ncc(N2CCOCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: LZWQQDGASOLDID-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 368.22, ALogP 2.27, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1
InChIKey: BBDHMEKHVATHQG-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 473.55, ALogP 4.6, HBA 5, HBD 2, PSA 105.23, QED 0.44
Compound (SMILES): O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1
InChIKey: QRWKKKIMSNLZRZ-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 338.39, ALogP 2.54, HBA 6, HBD 2, PSA 74.33, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(S)=NCCc3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: FAURVPHGHYVJGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.58, ALogP 4.14, HBA 5, HBD 1, PSA 60.36, QED 0.29
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2ccncc2)c1
InChIKey: MVTAZMNTZBPQLJ-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 382.42, ALogP 2.71, HBA 6, HBD 1, PSA 88.96, QED 0.71
Compound (SMILES): Cc1ccc(SC(C)C(=O)NCc2ccc(F)cc2)cc1
InChIKey: AOKWHNMSACHSFZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.4, ALogP 3.93, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)NC3CCCC3)CC2=O)cc1
InChIKey: VITIJFOKTOYMDB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.43, ALogP 2.44, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: HJHSPAXZOGYMMS-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 387.51, ALogP 2.77, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: CGXLLMKQUWIODJ-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 494.62, ALogP 2.77, HBA 6, HBD 0, PSA 82.93, QED 0.54
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)o1
InChIKey: SUBBLOSLAHLYDQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.53, QED 0.56
Compound (SMILES): Clc1ccc(-c2nc(C3CCCCC3)no2)cc1
InChIKey: IPESGZGLXSYLIQ-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 262.74, ALogP 4.44, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1
InChIKey: ANZBIHUXXOMXEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.38, ALogP 2.76, HBA 5, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1
InChIKey: ZBHMCGIHXLCSGL-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 404.49, ALogP 3.51, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1
InChIKey: OMIAELUTBHIIHL-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 267.28, ALogP 1.93, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIKey: NKEAWKMGRDMDQI-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 483.44, ALogP 3.07, HBA 6, HBD 2, PSA 65.4, QED 0.48
Compound (SMILES): CCOc1cc(S(=O)(=O)N(CC)CC)ccc1F
InChIKey: OEHLGXNRFLPGDK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 275.35, ALogP 2.25, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1CCC([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)N1
InChIKey: HNPKDEDJNOBPTB-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 265.23, ALogP 1.19, HBA 5, HBD 1, PSA 115.38, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)CC2)c1
InChIKey: KQIRPDSGFDSLHW-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 475.62, ALogP 2.03, HBA 7, HBD 0, PSA 87.98, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: ARROLFHHDJHTRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.43, ALogP 4.52, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O
InChIKey: VHYOTELTDDKRNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.31, ALogP 2.01, HBA 4, HBD 3, PSA 81.67, QED 0.79
Compound (SMILES): O=C(CCC1CCCC1)NNC(=O)c1ccc(F)cc1
InChIKey: GORMLQIUBYYKQV-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 278.33, ALogP 2.56, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cc(Cl)ccc3C)nnc12
InChIKey: MVEQKBAFQLHGPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.84, ALogP 3.97, HBA 6, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1
InChIKey: SECGGHXAKYHWQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.38, ALogP 2.24, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(C)c1C(C)=O
InChIKey: IIBFVLDEUZXTHV-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 316.36, ALogP 2.96, HBA 6, HBD 0, PSA 70.42, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1O
InChIKey: WZABPKWZZLRQDA-GXDHUFHOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC2(C)C)cc(OC)c1
InChIKey: RDXMAGZBMFXGQE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.43, ALogP 2.71, HBA 5, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): C=C[C@]1(C)CC(=O)[C@@]2(O)[C@@]3(C)C(O)CCC(C)(C)C3C(O)C(OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-NMBQOLRCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): CO[C@H]1[C@H](O)[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H](C)[C@@H]1O
InChIKey: PONPPNYZKHNPKZ-RGLYWCDNSA-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 640.59, ALogP 1.37, HBA 14, HBD 5, PSA 207.72, QED 0.1
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccncc1
InChIKey: PSZKGISJGHOSEC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.03, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccco3)o2)cc1
InChIKey: XALAELBBPKPPOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.39, ALogP 3.59, HBA 7, HBD 0, PSA 78.36, QED 0.39
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc(F)cc1
InChIKey: JFBOKBUCCKJFKH-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 254.31, ALogP 3.79, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): c1ccc2c(c1)ncn2CCn1cnc2ccccc21
InChIKey: ZYKAOPWVCXDORK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.32, ALogP 3.09, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)CCl
InChIKey: XCSGPAVHZFQHGE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.77, ALogP 2.99, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(N(C)C)cc1
InChIKey: TXJFUEJJOGKVSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O
InChIKey: GDNKISHGKWLUOG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.41, ALogP 1.88, HBA 5, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): COc1cc(C(=O)O)ccc1OCc1c(C)noc1C
InChIKey: APEFXJUOGYEBEW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.28, ALogP 2.58, HBA 5, HBD 1, PSA 81.79, QED 0.9
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1Cl
InChIKey: FDGLRSQKLFHSOK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.31, ALogP 4.34, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)CCC1CCCC1
InChIKey: WPWCLBXYKATSMD-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 298.38, ALogP 2.12, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: JHROFODYNBRCIE-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 410.01, ALogP 4.32, HBA 4, HBD 1, PSA 27.74, QED 0.69
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc(N)c1[N+](=O)[O-]
InChIKey: IQECUWFFIFFPBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.28, ALogP 2.05, HBA 6, HBD 1, PSA 98.18, QED 0.66
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(C)ccc1OC
InChIKey: FZGRXTVTOMMHAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.88, HBA 5, HBD 2, PSA 59.92, QED 0.38
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\Nc3cccc(F)c3)C2=O)cc1OC
InChIKey: BSGLLMVMGIXAJN-FOWTUZBSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.41, ALogP 2.46, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: VAHRTEGFZUUPHY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 458.31, ALogP 2.81, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): Cc1ccccc1C1=CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)CC1
InChIKey: PLWVHAYETZEFRC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.92, ALogP 5.29, HBA 4, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F
InChIKey: AYGNXWODYGPIQA-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 450.44, ALogP 3.41, HBA 6, HBD 3, PSA 96.25, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIKey: PEDXHPZSFZQYMI-LFIBNONCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.36, ALogP 3.51, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): Cc1ccc(OCCn2c(CNc3ccccc3C)nc3ccccc32)cc1
InChIKey: AWBLWOCEAMQJHD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 371.48, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OCC)cc3)CC2)cc1
InChIKey: XNKNKEKCPRRHOC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.53, ALogP 2.92, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)NCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIKey: CURODQXMAXCXQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.47, ALogP 3.88, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl
InChIKey: MQYTXOBCVAEPIM-FPLPWBNLSA-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 328.16, ALogP 3.09, HBA 5, HBD 2, PSA 91.22, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1OC
InChIKey: CQNUGEZYJSZNAI-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 300.27, ALogP 3.42, HBA 6, HBD 0, PSA 87.63, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIKey: ZKJJKHCEYIPZHD-IBGZPJMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.41, ALogP 2.91, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): COc1ccccc1-c1noc(-c2ccco2)n1
InChIKey: OZGJXPIMHWRQIR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.23, ALogP 3.01, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1csc(C)c1
InChIKey: BUIZWUHTUPUZCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 38540 nM (pChEMBL 4.409999847412109)
Descriptors: MW 281.36, ALogP 3.16, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(C)=C[C@H]1[C@@H](C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C
InChIKey: KPMWGGRSOPMANK-LRDDRELGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.82, ALogP 4.35, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): C=C(C)C(=O)OCCOCC
InChIKey: SFPNZPQIIAJXGL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 158.2, ALogP 1.14, HBA 3, HBD 0, PSA 35.53, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(Br)cc1CO
InChIKey: OPVWMZYNZMBDDM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.21, ALogP 2.97, HBA 4, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccco1
InChIKey: FUULHFSDQJHOJM-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.37, ALogP 4.42, HBA 5, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1NS(=O)(=O)c1c(C(=O)N2CCOCC2)c(C)n(C)c1C
InChIKey: RYGHERUVKIXHHQ-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 409.48, ALogP 2.36, HBA 5, HBD 1, PSA 80.64, QED 0.84
Compound (SMILES): COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: LWHJBODFFQLMFU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.57, ALogP 1.97, HBA 6, HBD 3, PSA 119.75, QED 0.48
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCN(CCO)CC1
InChIKey: NQIAXFVKNBTLPE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.81, ALogP 1.2, HBA 4, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C.O=CO
InChIKey: WGFMDJNRTODEEE-ZGBBJXPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.61, ALogP 2.63, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccccc1
InChIKey: ROUFGCVCZAEZFE-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 323.35, ALogP 1.65, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1NC(=O)c1ccco1
InChIKey: PXHHAEFDUZPMQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.82, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: AOCAUJGDGSDZMD-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 477.59, ALogP 3.41, HBA 5, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1
InChIKey: DDSCDRPIQTZDHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.39, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCc1ccc(-c2nc(-c3cc4ccccc4oc3=O)sc2CC)cc1
InChIKey: NNBISLAYVJVOOM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.47, ALogP 5.71, HBA 4, HBD 0, PSA 43.1, QED 0.44
Compound (SMILES): Cc1cc(O)nc2nnc(-c3ccc(Cl)cc3)n12
InChIKey: JAPCZXTUIQLADH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.68, ALogP 2.46, HBA 5, HBD 1, PSA 63.31, QED 0.73
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1
InChIKey: AJIOYNCIOKUBQF-YJHYVVDTSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 577.59, ALogP 1.75, HBA 11, HBD 0, PSA 133.27, QED 0.34
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2
InChIKey: DCVVNDTUMUUPBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.35, ALogP 3.97, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1
InChIKey: ZHJRKIHHKOETJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.52, ALogP 2.1, HBA 7, HBD 1, PSA 100.53, QED 0.48
Compound (SMILES): CC(C)(C)N=C(S)Nc1ccc(Br)cc1
InChIKey: FTOIAWAYWXGUGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.23, ALogP 3.95, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1cc2ncn(C(=O)c3cc(-c4ccccc4)nc4ccccc34)c2cc1C
InChIKey: WZQGRTGWKANEBP-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 377.45, ALogP 5.56, HBA 4, HBD 0, PSA 47.78, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: YZDHKGFTEIWMIL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.42, ALogP 2.02, HBA 7, HBD 1, PSA 88.41, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1
InChIKey: YVAQAMFCMYPMAO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.52, ALogP 2.56, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: CPIDUGMDWOKSSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.34, ALogP 3.07, HBA 3, HBD 1, PSA 52.89, QED 0.93
Compound (SMILES): COc1ccc(C(=S)N2CCCCC2)cc1Br
InChIKey: MMBWMPFAROWBRY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 314.25, ALogP 3.62, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1-c1ccco1
InChIKey: IISSNOKSMQMKTK-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 445.57, ALogP 3.57, HBA 8, HBD 2, PSA 116.04, QED 0.54
Compound (SMILES): Cc1cc(Cl)c(OCCCn2cncn2)c(Br)c1
InChIKey: DASMYDJPQVQHQH-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 330.61, ALogP 3.47, HBA 4, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): CCN1CCC(NC(=O)c2cc(OC)c(OC)cc2OC)CC1
InChIKey: OIKZLSAHGFHMFS-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 322.41, ALogP 1.93, HBA 5, HBD 1, PSA 60.03, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc2ncccc2c1CCc1c([N+](=O)[O-])ccc2ncccc12
InChIKey: ZEBXQNPPSLVDEJ-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 374.36, ALogP 4.38, HBA 6, HBD 0, PSA 112.06, QED 0.38
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: XHNPBNRPDHZCEO-NHCUHLMSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.86, ALogP 4.71, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): COCC(=O)Nc1nc(-c2ccccc2)c(C)s1
InChIKey: XXNXQVBFSXCPIQ-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 262.33, ALogP 2.7, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC(C)C1Nc2ccc(C(=O)O)cc2C2C=CCC21
InChIKey: IPGTXKITVRJXEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.33, ALogP 3.49, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1
InChIKey: OYARWQLRRIGPMG-XFXZXTDPSA-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 274.35, ALogP 2.24, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC
InChIKey: KXSBGKBFVLEHMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 2.9, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): Nc1ccc2c(c1)COc1ccccc1O2
InChIKey: BBCNTUPSRJPPRA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.24, ALogP 2.95, HBA 3, HBD 1, PSA 44.48, QED 0.68
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: UWMKSOAHWGYKCD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.26, ALogP 2.62, HBA 4, HBD 1, PSA 51.19, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2nccn2CC)CC1
InChIKey: GRYHGCRMNCDRGK-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 369.51, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1cccc(C)n1
InChIKey: FYMVZNRTRFUSHA-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 306.4, ALogP 1.91, HBA 7, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): O=C(OCCN1CCCC1=O)c1cncc(Br)c1
InChIKey: SBIABQITXGTHRR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 313.15, ALogP 1.62, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CCOc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1
InChIKey: JBZLHQAJUBIDMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.39, ALogP 3.91, HBA 3, HBD 0, PSA 42.43, QED 0.72