lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: QVMLVZQWHUAVPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.45, ALogP 5.54, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): CCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIKey: VDAGKMVZWLZQQT-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 353.47, ALogP 3.24, HBA 7, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): NC(=O)NC(=O)CC1SC(NNC2=NC(=O)CS2)=NC1=O
InChIKey: KKAFGBOCPZEQLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.35, ALogP -1.71, HBA 8, HBD 4, PSA 155.11, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)cc1OC
InChIKey: AHXNTYSJPAWJAD-HKWRFOASSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.43, ALogP 4.34, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: DOLURMMVDMTRSF-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 339.35, ALogP 2.42, HBA 5, HBD 0, PSA 72.91, QED 0.6
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: UHDPYONQFFMLIB-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 401.46, ALogP 2.47, HBA 6, HBD 1, PSA 84.25, QED 0.73
Compound (SMILES): COc1ccc(/C(O)=C/C2=NCCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: CWQIOGKREFMNFS-ATVHPVEESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 3.67, HBA 6, HBD 1, PSA 69.51, QED 0.79
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)c1
InChIKey: QPSXIPASAFDYPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.48, ALogP 4.08, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): C=CCN(c1ccc(C(N)=O)cc1)S(C)(=O)=O
InChIKey: XDKNWSNGENIFOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 254.31, ALogP 0.74, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: ZXALMTIGIIVISZ-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 408.51, ALogP 2.55, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): COc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1
InChIKey: BIMFDXJOQBGSRY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.37, ALogP 2.04, HBA 6, HBD 3, PSA 84.03, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIKey: UVIOMXSYXZMGJN-NRFANRHFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.39, ALogP 4.23, HBA 6, HBD 1, PSA 86.33, QED 0.53
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)N1CCN(Cc2ccccc2)CC1
InChIKey: GXMHEYSMTNCBTI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.61, ALogP 3.89, HBA 7, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2ccco2)c(O)n1
InChIKey: SBFASELZJAXTPY-AATRIKPKSA-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 243.26, ALogP 2.89, HBA 4, HBD 1, PSA 63.33, QED 0.66
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: PINCGCHKSKHLCL-SANMLTNESA-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 415.54, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.6
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1
InChIKey: CWYQKPUYQZPQIU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.51, ALogP 4.13, HBA 6, HBD 2, PSA 94.48, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1cc(=O)n(C)c2ccccc12
InChIKey: LVRLLNJCZBNSBE-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 352.46, ALogP 3.29, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3C(C)CCCC3C)no2)c1
InChIKey: IQTSEZUEQHWNHN-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 314.39, ALogP 3.75, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C\NN2CCOCC2)C(=O)NC1=S
InChIKey: SWSXBSGYKGDGMZ-SREVYHEPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.31, ALogP -1.42, HBA 6, HBD 2, PSA 73.91, QED 0.36
Compound (SMILES): O=C(C[n+]1cccc2ccccc21)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: DBMQOBUYMVIRCU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.43, ALogP 4.26, HBA 2, HBD 1, PSA 50.05, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(C)o2)NC(=O)N1
InChIKey: MHIKZXYSYIFUNK-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 278.31, ALogP 2.17, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): C=CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: TWEZWTSHYGVSJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.56, ALogP 3.93, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: NSYNDSPVALGHSZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.61, ALogP 5.9, HBA 6, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3cc(Cl)ccc3OC)cc21
InChIKey: FDHRYLQOTRDPRY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 471.99, ALogP 5.14, HBA 6, HBD 2, PSA 80.53, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1
InChIKey: TXXBNLCXGPAJLO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.41, ALogP 2.54, HBA 4, HBD 0, PSA 58.97, QED 0.85
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NN1CCOCC1
InChIKey: BULBIIMXNDZXBR-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 333.22, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.O
InChIKey: DYTMAFRDNSXDGM-IFLJXUKPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)c1
InChIKey: JYMYHTDJRFBQBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.45, ALogP 3.07, HBA 7, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): COCCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: SLYCLRHHEHAUNQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 3.69, HBA 6, HBD 0, PSA 62.06, QED 0.5
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: DWDQVWPRINJETC-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.54, ALogP 3.37, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)C1c1ccc(OC)cc1
InChIKey: BYOYQCBFUGTCSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 3.27, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)c1C
InChIKey: WGIDRVQHJCKAKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.89, ALogP 4.87, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: LTZRXFBDEOISAO-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 360.37, ALogP 3.95, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: OFMVFPYIPLXWTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.48, ALogP 2.8, HBA 7, HBD 2, PSA 133.15, QED 0.54
Compound (SMILES): CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O
InChIKey: KKSCCSVQHNQDBX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.14, ALogP 1.09, HBA 4, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1
InChIKey: GEHJNTNPOWDKMS-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 424.53, ALogP 4.18, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccco2)CC1
InChIKey: GZBGPLYWYCOXHU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.28, ALogP 1.69, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1
InChIKey: YTFSYIPAIYQDPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.69, ALogP 3.24, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: ONCLLWHCLSDXTM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.82, ALogP 3.56, HBA 7, HBD 0, PSA 106.35, QED 0.41
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1
InChIKey: VIUMSGOHJAGSFZ-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 340.34, ALogP 4.66, HBA 5, HBD 0, PSA 69.13, QED 0.35
Compound (SMILES): CC1CCCCN1CC(=O)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: NAUNLPWRVSKAME-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): CCCCNc1nc(Oc2ccc(OCC(N)=O)nn2)nc(N2CCOCC2)n1
InChIKey: PTRQUCPEQJETEP-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.43, ALogP 0.37, HBA 11, HBD 2, PSA 150.5, QED 0.53
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: MMLAEACVXKIRJW-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 385.4, ALogP 2.87, HBA 4, HBD 2, PSA 79.9, QED 0.85
Compound (SMILES): CC12CCCCC1N(O)C(=O)C(=O)N2O
InChIKey: RGABPWWTSWRCKN-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 214.22, ALogP 0.14, HBA 4, HBD 2, PSA 81.08, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: QEJWTNYCWDNQTO-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 401.89, ALogP 3.62, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OC)cc1Cl
InChIKey: SNQPVKNWPGVTNX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.93, ALogP 2.94, HBA 5, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: ALJZALDUCAILCZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.23, ALogP 4.19, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc(OC)c1
InChIKey: RPSNCAHCPPHOAQ-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 491.57, ALogP 3.75, HBA 8, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1
InChIKey: WBSPMLYPADTNFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.56, ALogP 3.3, HBA 7, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1
InChIKey: CHGGHWRLXQQEOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)CO2
InChIKey: AQNLHMCKZUCLTO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.52, ALogP 2.28, HBA 6, HBD 1, PSA 113.09, QED 0.61
Compound (SMILES): CC(C)CC(NC(=O)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: DPLBSTZPFDGATN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 2.83, HBA 5, HBD 2, PSA 89.8, QED 0.83
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XXNRZZXPXAFYRJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 357.5, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C(CSCC(=O)c1ccccc1)Nc1ccccc1Cl
InChIKey: CXZVVLBNAWTVQU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.81, ALogP 3.89, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: LMOXFKDLNQLUFA-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 328.4, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2C)c1
InChIKey: CCBUBOQPELWZPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.64, ALogP 3.97, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIKey: SOUISZXPPMILEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 3.21, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): COn1c(C)c(C(C)=O)c2c3nonc3ccc21
InChIKey: LLPFLKKMWXCXOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.24, ALogP 1.75, HBA 6, HBD 0, PSA 70.15, QED 0.64
Compound (SMILES): COCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: GBWXAFZKMGVSSC-UHFFFAOYSA-N
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.37, HBA 5, HBD 0, PSA 45.51, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)no1
InChIKey: YSECERWVWHNPMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.34, ALogP 2.63, HBA 5, HBD 1, PSA 92.51, QED 0.86
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: NNYRMOYLGQHSHB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.56, ALogP 4.43, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIKey: PYCOMWAHDJNYTO-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 484.56, ALogP 2.77, HBA 10, HBD 0, PSA 124.08, QED 0.38
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: AEHDWCDTCADXLH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.57, ALogP 3.51, HBA 6, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIKey: BJCOQPDQHMYFER-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 285.34, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: FRBDHMIGQLFZEZ-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 360.41, ALogP 3.88, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)cc1
InChIKey: XVQHSFHYRSCCRC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 383.84, ALogP 2.85, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): Cc1cc(C)nc(SCc2ccccc2C#N)n1
InChIKey: CNOVEZXOYHRECX-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 255.35, ALogP 3.26, HBA 4, HBD 0, PSA 49.57, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: AAMPIRQLXWIYCV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): Cc1csc(NC(=O)c2cccs2)n1
InChIKey: MGGXMIGZPZPTLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.31, ALogP 2.77, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-HXUWFJFHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=C2C3C=CC2C2C(=O)NC(=O)C32)c2ccc(C)cc2)cc1
InChIKey: ACTMDNIAXPEGIL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 355.44, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCOC(=O)C(O)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F
InChIKey: IBSXGAROORABTI-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 310.27, ALogP 1.42, HBA 5, HBD 1, PSA 80.67, QED 0.63
Compound (SMILES): CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C
InChIKey: WKDAPNQXQZDJTM-KHPPLWFESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 356.38, ALogP 3.66, HBA 5, HBD 1, PSA 90.7, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)N1CCCC1
InChIKey: QBJVQTJSBXSJFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 2.41, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1
InChIKey: OFKYNOGEHLLOPY-PGMHBOJBSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.51, ALogP 3.61, HBA 6, HBD 2, PSA 117.72, QED 0.28
Compound (SMILES): N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: XDMJEFZCLCSVHA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.43, ALogP 3.97, HBA 6, HBD 0, PSA 78.83, QED 0.67
Compound (SMILES): COC(=O)C(=C/C=C/c1ccco1)C(=O)OC
InChIKey: MVCJKERZRGNYNU-HWKANZROSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.22, ALogP 1.57, HBA 5, HBD 0, PSA 65.74, QED 0.26
Compound (SMILES): COc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: KPXBSOCMUBSBSD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.38, ALogP 3.35, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): O=C1C(=O)N(CNc2cccnc2)c2ccccc21
InChIKey: DIPCYLQEDALBEG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 1.68, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2c(c1C)-c1nn(Cc3cccc(Cl)c3)cc1CC2
InChIKey: LWJBNSSKWFRUID-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.84, ALogP 4.43, HBA 5, HBD 0, PSA 57.26, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NCCCc2cccnc2)CC1
InChIKey: ONZIXQIMDSRFQF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.53, ALogP 2.25, HBA 5, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): O=C(Nc1ccc(-c2csnn2)cc1)C1CC1
InChIKey: GEBZKAGTZLMKSR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 245.31, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C)ccc2OC)ccc1OCC(=O)N1CCCCC1
InChIKey: NRGNISNPMKRYCO-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 426.51, ALogP 4.05, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): O=C1C=C(O)c2cccc3cccc1c23
InChIKey: DXBYIIARRIMNFJ-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 6133 nM (pChEMBL 5.210000038146973)
Descriptors: MW 196.21, ALogP 2.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: VAMRJAOFCNDXAK-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 423.82, ALogP 5.52, HBA 2, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: OUNGIMNMUSZHJY-MBOZVWFJSA-N
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.42, ALogP 4.18, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C(C)C)ccc1NC(=O)c1ccco1
InChIKey: XQYLAZBXHBOISL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 3.14, HBA 4, HBD 2, PSA 80.57, QED 0.89