lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: UNFYKMFQCJGWFJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.5, ALogP 2.76, HBA 6, HBD 1, PSA 109.85, QED 0.45
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIKey: LCBBYJJPUJUCRF-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 457.58, ALogP 3.57, HBA 7, HBD 1, PSA 80.76, QED 0.55
Compound (SMILES): COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: GBEGRHZKIOTUJG-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 481.6, ALogP 2.78, HBA 10, HBD 1, PSA 101.66, QED 0.47
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1Cl
InChIKey: WKCUCRZZLCCQMT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.74, ALogP 1.81, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: LFVVACFQDAWRIX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.57, ALogP 2.86, HBA 6, HBD 0, PSA 82.94, QED 0.67
Compound (SMILES): O=C(c1cn[nH]c1)c1cc(F)ccc1O
InChIKey: AIPGHCGSUWDJOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.18, ALogP 1.49, HBA 3, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(c2cc3ccc(C)cc3nc2O)c2nnnn2C2CCCC2)CC1
InChIKey: AMMRMSUGAMFLLR-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 499.62, ALogP 4.27, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1
InChIKey: MKSDHQWNHQMHTB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 6339.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.3, ALogP 2.26, HBA 4, HBD 2, PSA 67.79, QED 0.89
Compound (SMILES): O=C(Nc1cccc(O)c1)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: RWUGQOIGLCMXMT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.73, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCc3ccccc3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIKey: OHJCBRYTQANPDY-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 496.62, ALogP 5.32, HBA 8, HBD 1, PSA 93.1, QED 0.28
Compound (SMILES): CCCCN=C(S)Nc1ccc(F)cc1
InChIKey: ZJBGMYPSRDKDSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.32, ALogP 3.32, HBA 1, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): CCOc1ccccc1C(=O)N(Cc1ccc(C)o1)C1CCS(=O)(=O)C1
InChIKey: NEPDUDJDFCOECF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.46, ALogP 2.82, HBA 5, HBD 0, PSA 76.82, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1
InChIKey: NDKGJDGBLNNUJH-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 349.44, ALogP 3.72, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)cc1
InChIKey: JBFQCXCFBMXXAL-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 386.47, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(c1cccc(F)c1F)N1CCCC1
InChIKey: HIMBTZNXIVPALB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.21, ALogP 2.2, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1
InChIKey: RTYNNJMNTWMYAM-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 504.61, ALogP 3.09, HBA 7, HBD 0, PSA 102.45, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)CC([C@@H]1O)N2C)OCO4
InChIKey: PKVRCIRHQMSYJX-XHKCZRNKSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 761.85, ALogP 3.41, HBA 15, HBD 4, PSA 168.72, QED 0.23
Compound (SMILES): O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cccc(F)c1F
InChIKey: UZKIKGTVAOTVIO-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 379.45, ALogP 2.35, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cc(F)cc2s1.Cl
InChIKey: GWUNSBFLADAOGA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.48, ALogP 4.94, HBA 4, HBD 0, PSA 36.44, QED 0.47
Compound (SMILES): COC(C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: VPGHRUJJIYMRHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCOC(=O)CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@H]3CC[C@@H]2C1=O
InChIKey: BSZKCYKEGAOMRA-PUWSZXSWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 698.67, ALogP -0.85, HBA 17, HBD 2, PSA 240.16, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCCCCC2)cc1
InChIKey: CKZSYNAGRBPZAA-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 260.38, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RWMVCWIAXRDQPU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 3.44, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)c2ccc3nc(Cc4ccccc4)oc3c2)c1
InChIKey: NYKGYCMEMLKKOZ-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 358.4, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1Br
InChIKey: LTJRTQLULYHZAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.33, ALogP 4.87, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O
InChIKey: RYGIZVSQNXCINF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 3.39, HBA 6, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): COc1cccc(Cn2c(=O)n(-c3ccc(C)c(F)c3)c(=O)c3sc4ccccc4c32)c1
InChIKey: XHMMFHHRXHSYIS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.5, ALogP 4.87, HBA 6, HBD 0, PSA 53.23, QED 0.4
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1.Cl
InChIKey: PKZVSMQHWDRYMQ-YDALLXLXSA-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 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(N)cc2)cc1
InChIKey: MABUXSYOWQWPPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.43, ALogP 4.63, HBA 4, HBD 1, PSA 50.85, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)C4C5CCC(C5)C4C3=O)ccc2Cl)CC1
InChIKey: ROVLVEVJMGRTEO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55941 nM (pChEMBL 4.251999855041504)
Descriptors: MW 493.99, ALogP 3.85, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: IZTFXSNUWXOPLQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.96, ALogP 3.48, HBA 7, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccccc1O
InChIKey: KFLNUTIUYWTQNV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.3, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: NNKREQOEPILALQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.34, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC1=NCCN1CCNC(=O)Nc1ccc(F)cc1
InChIKey: WCUVDYOYTOLHPU-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 264.3, ALogP 1.68, HBA 3, HBD 2, PSA 56.73, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1OC
InChIKey: JZCZKRXLVUJVOM-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 446.49, ALogP 2.06, HBA 9, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIKey: JUOAWQDUJXKCCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 3.82, HBA 4, HBD 2, PSA 80.56, QED 0.62
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccc(F)cc1
InChIKey: GOMPMPCCFSFGII-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 346.4, ALogP 4.4, HBA 2, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1
InChIKey: NYIWXDVUZNBZIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 3.81, HBA 8, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2cccs2)nn1
InChIKey: BDWJRUKVVGXFLB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 4.11, HBA 7, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): Cc1ccc(Cc2cnc(N3C(=N)SC(c4ccccc4)C3=O)s2)cc1
InChIKey: KBJMZLCYLXHEOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.51, ALogP 4.8, HBA 5, HBD 1, PSA 57.05, QED 0.71
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: DFZFONMFFWUHJV-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 294.34, ALogP 3.3, HBA 6, HBD 0, PSA 75.6, QED 0.69
Compound (SMILES): Cn1cccc1-c1cccnc1
InChIKey: RYFOJXFXERAMLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 158.2, ALogP 2.09, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)CSc2n[nH]c3c4cc(F)ccc4nc-3n2)cc1
InChIKey: FVEMOLOMYHGRMI-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 397.44, ALogP 3.01, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3nc2s1
InChIKey: UPQHHSHNSZMOLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.95, ALogP 5.08, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1
InChIKey: UHQMTRNOHZZUEO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.89, ALogP 2.9, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)OCC(=O)NCCc1ccccc1
InChIKey: NGUGUCLUYLPVBR-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 351.41, ALogP 2.25, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: LLOVZZQTEMGSEW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.58, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(F)cc3)nc2C#N)cc1
InChIKey: LUSOSEJHURWLPR-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 309.3, ALogP 4.1, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO
InChIKey: ZUEQQAXAOZPNTE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.58, ALogP -0.57, HBA 9, HBD 4, PSA 164.91, QED 0.26
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1
InChIKey: KKVJEPPHGWHDKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.48, ALogP 3.05, HBA 5, HBD 0, PSA 83.3, QED 0.62
Compound (SMILES): CCOc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)cc(OCC)c1OCC
InChIKey: COZDCKXNASRMOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.58, ALogP 3.93, HBA 8, HBD 1, PSA 86.96, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)cc1
InChIKey: CXZYCQMTQJXBDO-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.94, ALogP 5.93, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): Nc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1
InChIKey: BNLLNNMRSKIGDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.33, ALogP 0.79, HBA 5, HBD 2, PSA 101.73, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)c(OC)c2)CC1
InChIKey: NHUAWYCMFLPHNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.4, ALogP 2.05, HBA 5, HBD 0, PSA 65.07, QED 0.74
Compound (SMILES): CC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIKey: RWOSEFFGNXBVPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.7, ALogP 1.71, HBA 6, HBD 1, PSA 88.06, QED 0.84
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)C1c1ccco1
InChIKey: JNALMXXADPLPTM-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 446.93, ALogP 4.25, HBA 6, HBD 1, PSA 83.22, QED 0.55
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: RQDJQZJFPQXPPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.27, ALogP 2.2, HBA 4, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): CC(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1
InChIKey: LXWGFYRUAGBBNK-NEPJUHHUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.33, ALogP 1.46, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1coc2cc3oc(=O)c(CC(=O)NCCc4ccccc4)c(C)c3cc12
InChIKey: BCIGLIRLZJWLPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.42, ALogP 4.06, HBA 4, HBD 1, PSA 72.45, QED 0.53
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O
InChIKey: JMDNPLKQHAHNSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.44, ALogP 4.85, HBA 4, HBD 1, PSA 73.98, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C
InChIKey: LTUGYAOMCKNTGG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(OCCOc2cccc(C)c2)cc1
InChIKey: XZZMNQUOMITOAO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 300.35, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C
InChIKey: PWXOYEXDANQRIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 3.05, HBA 4, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): O=C(COc1ncnc2ccccc12)NCC1CCCO1
InChIKey: WSDBQRBPVHCKRH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 1.3, HBA 5, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12
InChIKey: KSKORQMNOGPQBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.8, ALogP 3.26, HBA 4, HBD 0, PSA 59.75, QED 0.76
Compound (SMILES): CCOc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OCC
InChIKey: UKXJSNQTUAJTMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 3.62, HBA 8, HBD 1, PSA 112.39, QED 0.58
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
InChIKey: UVEKLFNQXDLTBN-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 439.54, ALogP 2.67, HBA 7, HBD 2, PSA 98.14, QED 0.41
Compound (SMILES): CC1CCC(N2CCN(C(=O)c3ccccc3F)CC2)CC1.O=C(O)C(=O)O
InChIKey: OSZUXKCMNHENEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.41, ALogP 3.16, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)OCc1ccco1
InChIKey: CKOYRRWBOKMNRG-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 140.14, ALogP 1.34, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CCc1n[nH]c(SCc2ccc(OCC(C)C)cc2)n1
InChIKey: NRIBYXIOCGUVEW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.42, ALogP 3.69, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CC(C)=CC1C(C(=O)NCCOc2ccccc2)C1(C)C
InChIKey: WXXUMYXATSQYMX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.4, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3c(O)c2O)cc1
InChIKey: UNZWCYCUOILDJR-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 294.31, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C(/C)Nc3ccc4c(c3)CCC4)C2=O)cc1
InChIKey: NGQIELHBMVBRHJ-CPNJWEJPSA-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 391.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CSc1nc2ccsc2c(=O)n1-c1ccccc1
InChIKey: AJUMTBAVRGSCNB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.37, ALogP 3.17, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: JHKZYDLITDLXNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.35, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC(C)COc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: MYSJOOVFZUUCAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.39, ALogP 3.92, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: MVBFLYGNEZDLEM-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.38, ALogP 3.73, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1.Cl
InChIKey: DPCFSVRKFDEPDN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.93, ALogP 5.22, HBA 4, HBD 2, PSA 59.59, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(Cl)cc2Cl)cc1
InChIKey: MSYQTUROBYMOKW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.39, ALogP 6.37, HBA 5, HBD 1, PSA 75.29, QED 0.32
Compound (SMILES): CCc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1
InChIKey: AGNPSIZZBNANEY-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 417.51, ALogP 4.51, HBA 5, HBD 0, PSA 64.43, QED 0.55
Compound (SMILES): CCC(C(=O)Nc1ccc2c(c1)OCCO2)n1nnc2ccccc2c1=O
InChIKey: FHXRSUOOEOFMDZ-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 366.38, ALogP 2.15, HBA 7, HBD 1, PSA 95.34, QED 0.76
Compound (SMILES): COc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HRMXCENCLCYWEQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.53, ALogP 1.38, HBA 6, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Clc1ccc(-c2cc(COc3ccccc3)on2)cc1
InChIKey: CYBLGWCAVOLVSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.73, ALogP 4.57, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O
InChIKey: DSUQYMDBNSHLAU-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 448.93, ALogP 2.38, HBA 5, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CCC1SC(N)=NC1=O
InChIKey: PSPSFWYKIZUQOO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 144.2, ALogP 0.35, HBA 3, HBD 1, PSA 55.45, QED 0.58
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCN(CCc2ccccn2)CC1
InChIKey: NZPNCGIJKRUSGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.6, ALogP 2.81, HBA 6, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC
InChIKey: PYPPZIWEEZEBBL-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 475.46, ALogP 4.41, HBA 9, HBD 1, PSA 114.17, QED 0.42
Compound (SMILES): CCOC(=O)Cn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: GPNOFBAXHJHGEI-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.5, ALogP 0.32, HBA 10, HBD 1, PSA 114.69, QED 0.51