lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIKey: NOMSZVPSHVAKBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 1.27, HBA 7, HBD 0, PSA 85.85, QED 0.8
Compound (SMILES): CCOC1(OCC)C(c2ccc(N)cc2)C(C#N)(C#N)C1(OCC)OCC
InChIKey: ATYOYRKKVNRSEG-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 373.45, ALogP 2.94, HBA 7, HBD 1, PSA 110.52, QED 0.52
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F
InChIKey: FRLBXXPJYRHVER-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.42, ALogP 3.25, HBA 6, HBD 2, PSA 91.22, QED 0.55
Compound (SMILES): Clc1ccc(Oc2cnns2)cc1Cl
InChIKey: PTNVNKJBINRQIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.11, ALogP 3.64, HBA 4, HBD 0, PSA 35.01, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: GOFMZYXSJNCELR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nc(-c2ccccc2)no1
InChIKey: NFGHBYLLLGUJKU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.82, ALogP 4.28, HBA 6, HBD 1, PSA 94.05, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1c2ccccc2CC1C
InChIKey: CVIVHEBDRMVMOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 3.64, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: YUQHTZYHWXWUHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.46, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: AVCYCHKWRYXQQT-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 392.49, ALogP 0.98, HBA 7, HBD 1, PSA 110.08, QED 0.7
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CC(C)CC(C)C4)cc3cc2c1
InChIKey: RNWNQKKNUYZURB-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 338.41, ALogP 4.11, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCCc2ccccc21
InChIKey: CHXXNDHWMQOOFN-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 327.43, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C
InChIKey: ZBLIMKSVGLGLPP-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 531.63, ALogP 5.04, HBA 5, HBD 2, PSA 108.72, QED 0.31
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: PPGOCQAJINCTNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 542.01, ALogP 3.74, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): CCCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: FDCHQQRWMIFTBC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.54, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)NCCOC
InChIKey: BNNPPGVGAPAVFD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 1.17, HBA 6, HBD 1, PSA 82.7, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1
InChIKey: KJQHZRZRIDGVEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.44, ALogP 2.73, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIKey: KWTVCPKPODFRFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 3.49, HBA 4, HBD 1, PSA 71.78, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c([N+](=O)[O-])n1
InChIKey: AREVKEBADYHPSS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 429.89, ALogP 5.12, HBA 6, HBD 1, PSA 94.36, QED 0.41
Compound (SMILES): COCCCNCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: APFCZXJMFUEFQV-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 268.31, ALogP 1.91, HBA 5, HBD 1, PSA 73.63, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: NHOIYJYMKIWEPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.61, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12
InChIKey: SYTDPSBDGWHMAI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.35, ALogP 2.21, HBA 7, HBD 0, PSA 70.13, QED 0.58
Compound (SMILES): COc1ccc(P(=O)(COc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIKey: CMPSCTDTSWQWPC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.37, ALogP 3.96, HBA 6, HBD 0, PSA 87.9, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(SCc3ccccc3)nc(-c3ccco3)nc2n(C)c1=O
InChIKey: KNPURASNYOTMSS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 380.43, ALogP 2.58, HBA 8, HBD 0, PSA 82.92, QED 0.4
Compound (SMILES): NN=C(S)Nc1ccc(Cl)cc1
InChIKey: GFTWJLUVFRTLIL-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 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: RHFBQAJZKIOCJD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.52, ALogP 4.31, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: KSNKWYSDEJORFW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.29, ALogP 3.07, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): CCC(Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1cc(C)on1
InChIKey: VVBCWLLJGBQNOA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.44, ALogP 3.53, HBA 8, HBD 2, PSA 124.93, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1
InChIKey: HSLAJWAACNATSJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.39, ALogP 3.47, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCCCC(Br)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: VAVVIAOWQRDAPK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15865.74 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.38, ALogP 3.79, HBA 5, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: FZOLNNIQSUZGKQ-STZFKDTASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495, ALogP 4.67, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1ccccc1CSCCNC(=O)Nc1ccccc1
InChIKey: ATICJJUNAURULO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.43, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1
InChIKey: UPTKWNNLRCNHDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.4, ALogP 4.18, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Cc1ccccc1Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: FWCBUVFNUHGVBB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): CSc1cccc(NC(=S)N2CCC(N(C)C3CCCCC3C)CC2)c1
InChIKey: OEZKJADBPBLXQV-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 391.65, ALogP 5.08, HBA 3, HBD 1, PSA 18.51, QED 0.57
Compound (SMILES): COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC
InChIKey: RTZFYMJDTIHGPH-JXMROGBWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.42, ALogP 3.89, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1ccn2c(SCc3cn4ccsc4n3)nnc2c1
InChIKey: VHHPPVPJPIMULA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.37, ALogP 2.73, HBA 7, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccc(F)cc1
InChIKey: HUYDDIQIHYGAJN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 2.45, HBA 7, HBD 1, PSA 65.6, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)c(Cl)c1
InChIKey: KBDARSJTMSJEPB-XBXARRHUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.27, ALogP 5.15, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1
InChIKey: GUYBVLYAQQGDQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.66, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OCc1ccc[n+](/C(C([S-])=Nc2cccc3ccccc23)=C(/O)c2ccc(Cl)s2)c1
InChIKey: YEVBWHHMQMSXBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.99, ALogP 5.5, HBA 5, HBD 2, PSA 56.7, QED 0.14
Compound (SMILES): CC12CCC(C(=O)Nc3c(Cl)cccc3Cl)(C(Br)C1=O)C2(C)C
InChIKey: FHNPPLVMNBLNFV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.15, ALogP 5.09, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1
InChIKey: HFJJEFNDODKUER-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 295.32, ALogP 4.04, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1nc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)cs1
InChIKey: PHQRUHIINMVRER-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 322.46, ALogP 2.81, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ASVJIMXEODKJGS-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 354.36, ALogP 2.94, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): CCOc1cccc(OCCOCCN(C)Cc2ccccc2)c1
InChIKey: VUNWSWSFLRILSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.44, ALogP 3.61, HBA 4, HBD 0, PSA 30.93, QED 0.59
Compound (SMILES): COCCn1c(SCC#N)nnc1-c1ccccc1O
InChIKey: BBZOITZJWQXJBH-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 290.35, ALogP 1.91, HBA 7, HBD 1, PSA 83.96, QED 0.82
Compound (SMILES): CCCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: STXKQDOTADKXFU-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 319.45, ALogP 4.79, HBA 3, HBD 1, PSA 48.71, QED 0.83
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VQODOCJEYQFDIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 1.48, HBA 8, HBD 1, PSA 105.9, QED 0.59
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cc(C)on3)nc2c1
InChIKey: WCIZHSNWEDENEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.46, ALogP 2.85, HBA 10, HBD 1, PSA 129.46, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NCC2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: IPBRTFURLUBHIV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 2.75, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(CCSCCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: AYQMPZWLCZDJEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.49, ALogP 3.13, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: PFMTXLQBWCXUHX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Nc1ccc(N=Nc2ccccc2Cl)c(N)n1
InChIKey: FMSVBEHFAIKRNX-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 247.69, ALogP 3.31, HBA 5, HBD 2, PSA 89.65, QED 0.8
Compound (SMILES): CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)C1CCS(=O)(=O)C1
InChIKey: AHASJIZTACJIMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.48, ALogP 1.83, HBA 6, HBD 1, PSA 100.62, QED 0.8
Compound (SMILES): O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: PLKPVBOIIGADJP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 1, PSA 105.4, QED 0.86
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIKey: LUGDOTWXFQPAAF-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 514.26, ALogP 6.22, HBA 5, HBD 1, PSA 69.29, QED 0.24
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1N
InChIKey: YPJAVWROWBXMKG-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 245.33, ALogP 2.23, HBA 4, HBD 1, PSA 60.91, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1
InChIKey: AFNYBHPNLRFRNZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.58, ALogP 3.25, HBA 9, HBD 1, PSA 106.67, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: JSCHSMXAVRXNTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.4, ALogP 0.94, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)c(Cl)c1
InChIKey: WNDRYMNMLMHFEM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.86, ALogP 4.32, HBA 5, HBD 0, PSA 64.8, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(C)n1C
InChIKey: CUNGRQXTJNENJM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.86, ALogP 3.47, HBA 4, HBD 1, PSA 51.85, QED 0.76
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1cccnc1
InChIKey: YORPBKORBDTJQU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.38, ALogP 3.87, HBA 5, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)cc1OC
InChIKey: JBRSJNCVBRYYHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 1.73, HBA 9, HBD 1, PSA 109.62, QED 0.52
Compound (SMILES): O=C(NC1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: RZEFACIGKRJCBW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.38, ALogP 3.39, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cl.OC(CN1CCOCC1)CN(c1ccccc1)c1ccccc1
InChIKey: AYAKVCFXGRUMRK-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 2.52, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)c(C)c1
InChIKey: RSSVVARFQQPXHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.55, ALogP 4.36, HBA 6, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)s1
InChIKey: ISLPNBOQVOXSEP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.43, ALogP 4.02, HBA 6, HBD 1, PSA 80.66, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SAZFAAWUKLWTJX-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 340.41, ALogP 1.46, HBA 5, HBD 2, PSA 76.02, QED 0.5
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)[nH]c1=O
InChIKey: NNEKERQDRNLELW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.46, ALogP 2.11, HBA 8, HBD 2, PSA 110.84, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1
InChIKey: TZYCMUOZDLWTRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.32, ALogP 1.69, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1
InChIKey: DGZOKCBJDNDDPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.48, ALogP 2.91, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: NSCSIGAKFQMCAJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 444.92, ALogP 4.33, HBA 6, HBD 1, PSA 87.95, QED 0.55
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC3CC3)c2c1C
InChIKey: XWAMKJNJMHMGOD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.42, ALogP 2.68, HBA 5, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIKey: GIJOKCZHCTWLSS-XBXARRHUSA-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 299.3, ALogP 2.88, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1C
InChIKey: CSGNNBXVPSGAMA-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 451.55, ALogP 3.42, HBA 6, HBD 1, PSA 92.5, QED 0.47
Compound (SMILES): O=C(NCC1CC1)Nc1cccs1
InChIKey: RGOQFRAPAXUTIU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4969 nM (pChEMBL 5.300000190734863)
Descriptors: MW 196.27, ALogP 2.28, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c(C)cccc2n1C
InChIKey: LYXSQONNDSHWLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 2.26, HBA 7, HBD 1, PSA 97.02, QED 0.61
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIKey: SUDKDZXUIFJOSL-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.5, ALogP 3.55, HBA 5, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)O
InChIKey: WQIVPSBEHPRBSK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.22, ALogP 4.49, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccco1
InChIKey: FRQHKTUZOLVJJE-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 350.37, ALogP 3.29, HBA 4, HBD 2, PSA 86.54, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: VPXKGMMXUNXBBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.5, ALogP 3.59, HBA 4, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: YXJOHKAAKQPDFR-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIKey: WWZVTLIQPPVZEL-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 283.37, ALogP 3.62, HBA 3, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COC(=O)Cn1c2ccc(OC)cc2c2nc(C)sc21
InChIKey: KPPJYYAXOIEOSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 2.74, HBA 6, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CN(C)c1ccc2c3c(ccc(N(C)C)c13)COC2
InChIKey: DQIWRQIXCBPXNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.35, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1
InChIKey: OJPBFIHWCIRQCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.55, ALogP 3.23, HBA 7, HBD 0, PSA 89.29, QED 0.52