lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(C(=O)NCc2cccs2)nnn1CC(=O)Nc1cccc(F)c1
InChIKey: KHRJUIOTTWINNO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.4, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): CC1CCC(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1
InChIKey: IOYZWWBWSBURQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CC1Cc2cc(C(=O)O)ccc2O1
InChIKey: NXNQXQFRCVUXIN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 178.19, ALogP 1.71, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)cc(OC)c1
InChIKey: UAUHLLVEBFOPSJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.37, ALogP 2.32, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3ccc(C)c(C)c3)ccc21
InChIKey: PFOVWYVOYMXBEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 5.45, HBA 3, HBD 1, PSA 43.26, QED 0.51
Compound (SMILES): Clc1cccc(-c2nc(-c3ccc(-c4nn[nH]n4)cc3)no2)c1
InChIKey: KLILIBWJLIHPPM-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 324.73, ALogP 3.24, HBA 6, HBD 1, PSA 93.38, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)C(F)F)ccc21
InChIKey: KIEBAVVBHJODDZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.29, ALogP 2.36, HBA 4, HBD 0, PSA 51.96, QED 0.86
Compound (SMILES): Cc1ccc(CC(=O)NCC2CCCCC2)cc1
InChIKey: UGNLPMIVPFPDHK-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 245.37, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O
InChIKey: YRPXYONMHMSWGC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.57, ALogP 4.4, HBA 6, HBD 2, PSA 79.62, QED 0.51
Compound (SMILES): CC(C)NCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: PQDBIJLVENKPBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.83, ALogP 3.45, HBA 3, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CC(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1=O
InChIKey: FCRXASDBUJAROX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.5, ALogP 2.87, HBA 6, HBD 1, PSA 85.57, QED 0.65
Compound (SMILES): Nc1nc(S)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: ZJIGLUBVIVSCKR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.43, ALogP 3.77, HBA 4, HBD 2, PSA 51.8, QED 0.57
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccn2)o1
InChIKey: PSZBVZRRULVKGG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CCC1
InChIKey: GSSXABIHOLPJGM-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 412.56, ALogP 3.98, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccc(Cl)cc1
InChIKey: CMXNLNGULZMRHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.79, ALogP 3.04, HBA 4, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): Cc1cccc(OCCn2c(=O)oc3ccc(C)cc32)c1
InChIKey: GOOOBHXQTUNPIF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.33, ALogP 3.29, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)cc1
InChIKey: RXXFCDBGYPOZBQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.51, ALogP 6.28, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: RKKLFLVKOIQFNF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4650 nM (pChEMBL 5.333000183105469)
Descriptors: MW 416.55, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COCCn1c(SCc2nc(O)c3cc(OC)c(OC)cc3n2)nnc1-c1ccncc1
InChIKey: FXOZXMQQTIUDSB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.51, ALogP 2.94, HBA 11, HBD 1, PSA 117.3, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1Cl
InChIKey: YHRMOAPXZSYHCU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1nc2ccccc2cc1-c1noc(-c2cccnc2)n1
InChIKey: ZJKAFRRRGONGDY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.31, ALogP 3.36, HBA 6, HBD 0, PSA 73.93, QED 0.58
Compound (SMILES): Cc1cnc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cn1
InChIKey: DPYPTDPLFNQVIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.4, ALogP 4.05, HBA 5, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): Cc1ccc(C)c(Cn2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2N)c1
InChIKey: QOAACLQJQQRFMZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.42, ALogP 2.55, HBA 7, HBD 2, PSA 104.29, QED 0.72
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: MCJVQRBDTYTNDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.28, ALogP 2.53, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2cccc(O)c2)c1[N+](=O)[O-]
InChIKey: FKRDKPYPMZIIGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.06, HBA 6, HBD 3, PSA 121.15, QED 0.44
Compound (SMILES): CCOc1nc2ccccc2cc1/C=C/C(=O)O
InChIKey: NWIXTYOMOKXFNS-BQYQJAHWSA-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 243.26, ALogP 2.73, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: YWTWENTVPGMMIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP 3.76, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccs1)NCCc1ccccc1
InChIKey: OELJCAVYYKFWOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 2.17, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(N(C)C)c(F)c(F)c12
InChIKey: CTHZKMOIZZRYOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.29, ALogP 4.18, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): COCCN(C(S)=Nc1ccccc1OC)C1CCN(C(C)C)CC1
InChIKey: FMPSKQZXKJEZGC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.54, ALogP 3.43, HBA 4, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: JGLMVGOMHORZHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 3.98, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): Cc1ccc(Cc2c(C)[nH]c3c(-c4ccccc4)c(C)nn3c2=O)cc1
InChIKey: PUUVGRBBTXXZHW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.43, ALogP 4.21, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)c1
InChIKey: QSVAEYPPQGHWID-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.86, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCN(c5ccccc5F)CC4)oc3nc2c1
InChIKey: NYQRTSOVCKBBGZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 3.68, HBA 6, HBD 1, PSA 70.84, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: KZJORSUNCKNBBK-BJMVGYQFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.32, ALogP 3.26, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): Cl.Oc1ccc(C2=CSC3=NCCN23)cc1O
InChIKey: QSEVEFXEKUNJGB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18644 nM (pChEMBL 4.730000019073486)
Descriptors: MW 234.28, ALogP 1.81, HBA 5, HBD 2, PSA 56.06, QED 0.73
Compound (SMILES): COc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1
InChIKey: UMIONWWTGWTKKI-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 326.36, ALogP 4.15, HBA 4, HBD 0, PSA 62.98, QED 0.55
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1ccco1)C(C)c1ccccn1
InChIKey: XZBNTUKLAKRVNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.48, ALogP 5.16, HBA 3, HBD 1, PSA 41.63, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCc3ccccc32)c1
InChIKey: ZXXFHCYJBFTZSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 2.7, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl
InChIKey: PMSRBHOVTZKOTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.32, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCOc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIKey: ORECIPHQWAIKFJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 318.38, ALogP 3.73, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1
InChIKey: MBYYZKVXOFINJG-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 9636 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.75, ALogP 3, HBA 2, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: NGJXUAGXBRVVLZ-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 417.84, ALogP 4.05, HBA 4, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)s1
InChIKey: UMOVQGOARSWXEP-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 345.45, ALogP 3.22, HBA 6, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QRFSPKMRVVIZOC-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 412.43, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(Cl)cc1Cl
InChIKey: MPXJXEYKLDGYSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.21, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cc1cc(N2CCOCC2)nc(C(C)C)n1
InChIKey: MMUVMJBBYCJHQT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 221.3, ALogP 1.75, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NCC1CCCO1)c1ccco1
InChIKey: APZMRFFVUUOICO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.79, ALogP 3.09, HBA 4, HBD 2, PSA 80.57, QED 0.87
Compound (SMILES): CCCCSCCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: OHVJKZYWIILBET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 521.75, ALogP 4.63, HBA 6, HBD 1, PSA 88.48, QED 0.41
Compound (SMILES): CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
InChIKey: RYIBMIRKLHXWMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.59, ALogP 5.29, HBA 7, HBD 1, PSA 75.97, QED 0.26
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1
InChIKey: YCSVJVMGJHXMAT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 3.36, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OQDGDKSTOIYUHR-WTGUMLROSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.88, ALogP 2.7, HBA 6, HBD 1, PSA 91.31, QED 0.72
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])CC1
InChIKey: SMXLBAPGDKFGCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.38, ALogP 3.35, HBA 5, HBD 1, PSA 88.62, QED 0.66
Compound (SMILES): S=C(Nc1cccnc1)Nc1ccccc1Br
InChIKey: UKQLOESSYYMPCG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.2, ALogP 3.65, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2ncnc(O)c12
InChIKey: DYQDEFDGNZGSGE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 285.33, ALogP 2.96, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: KLFNWEBUARNPLE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.61, ALogP 2.82, HBA 5, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: FBYWFTBPTRLQMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 4.25, HBA 4, HBD 1, PSA 68.17, QED 0.52
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: PANRGOOEFKDBOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.59, ALogP 2.02, HBA 7, HBD 1, PSA 122.32, QED 0.53
Compound (SMILES): CCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: XWIXDAQCAHECQM-BTJKTKAUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.46, ALogP 3.75, HBA 4, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1
InChIKey: VDVRWWNRWDKOON-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 426.45, ALogP 2.8, HBA 7, HBD 2, PSA 131.26, QED 0.66
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccncc2)n1)NC1CCS(=O)(=O)C1
InChIKey: WXQBPMRHHKDTOB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.43, ALogP 0.26, HBA 7, HBD 2, PSA 117.7, QED 0.74
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: WIZAGNRJHPFDRC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.78, ALogP 4.53, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccc(OCC)cc1
InChIKey: VZSGIIKDDYDQRL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.45, ALogP 5.71, HBA 5, HBD 1, PSA 60.45, QED 0.34
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CCc1ccccc1
InChIKey: MTQVMVKSXBFESI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.36, ALogP 3.11, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
InChIKey: SRMDMSYRHKTTCX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.35, ALogP 2.9, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2)C1
InChIKey: IFRJTAILKGJKJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.72, ALogP 2.19, HBA 5, HBD 0, PSA 64.85, QED 0.8
Compound (SMILES): CC(=O)c1cc(C#N)c(N2CCCCC2)nc1C
InChIKey: SPJTZYKHTQMLJY-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 243.31, ALogP 2.45, HBA 4, HBD 0, PSA 56.99, QED 0.75
Compound (SMILES): CCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2)cc1
InChIKey: IQWRKEWHQDQHNH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.41, ALogP 3.04, HBA 7, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: DMYUDDFDJAYQAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.98, ALogP 5.11, HBA 4, HBD 0, PSA 60.23, QED 0.55
Compound (SMILES): CC(C)N(C(S)=NCc1ccccc1)c1ccccc1
InChIKey: OLSXMGRYDOUQJU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.43, ALogP 4.39, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2C(=O)C[C@H](O)C(F)(F)F
InChIKey: JVSPILBDVWXPBS-RQRRPJBTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.89, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccccc1)c1ccccc1
InChIKey: CNJWKNIDUKKFMI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.92, ALogP 4.31, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: MOBLNHJUDWDHKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.51, ALogP 2.78, HBA 6, HBD 2, PSA 107.82, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)N1CC(CC)Oc2ccccc21
InChIKey: OYRPEJLNRUDAHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 4.29, HBA 3, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NHZAZEIBAHLLOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.33, ALogP 5.03, HBA 6, HBD 0, PSA 73.31, QED 0.51
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: XNDIEOGKDXWSBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 2.77, HBA 7, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: GTVNZVKQNVNOHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.42, ALogP 2.16, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: ZCKYJMNTKMDVJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.94, ALogP 5.93, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): CCSc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: OJZRHNKMJKSJPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.4, ALogP 2.82, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)NC2=O)c(OC)c1
InChIKey: KPUQMTBSQVKNOJ-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 278.26, ALogP 0.23, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)C(=O)Nc1nccs1
InChIKey: MLOMIIQWTGXAGE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.29, ALogP 0.79, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: OEZWAYHNCIMUPY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.46, ALogP 3.89, HBA 7, HBD 1, PSA 98.19, QED 0.55
Compound (SMILES): O=C(O)c1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LUFJOPHUENGNNB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.73, ALogP 3, HBA 5, HBD 1, PSA 89.26, QED 0.6
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1
InChIKey: VMGJVBNJZQORNS-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 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(OCC2CCCO2)cc1
InChIKey: ZJIHAOIPHJHVTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.34, ALogP 2.6, HBA 5, HBD 2, PSA 80.68, QED 0.89
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3ccc(Br)o3)c2n1
InChIKey: PILPZUFXYCXLAR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.17, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1
InChIKey: AWLYQSFQMMAEBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.47, ALogP 2.21, HBA 9, HBD 0, PSA 114.64, QED 0.46
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIKey: WTDRTWDLEWGWSV-NTUHNPAUSA-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 282.3, ALogP 1.67, HBA 4, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): Cl.O=C(NC1CCCCC1)N1CCNCC1
InChIKey: GGNALIFPEFKYFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 211.31, ALogP 0.93, HBA 2, HBD 2, PSA 44.37, QED 0.68