lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21
InChIKey: UPQHJAZWUPVAQQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.58, ALogP 3.48, HBA 8, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: JOSHPJOYPURCIO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.67, ALogP 3.93, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1
InChIKey: MZCMMISMANXPAY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 99010 nM (pChEMBL 4)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 1, PSA 94.17, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIKey: ONAPSDUEBMOUPI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.54, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): COc1ccc(N=C(S)N2CCC(c3nc4ccccc4[nH]3)CC2)c(OC)c1
InChIKey: BRIWGVHZNHTMFK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.52, ALogP 4.38, HBA 4, HBD 2, PSA 62.74, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCC1CCCO1
InChIKey: GJKRCJKXXVVAMV-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 508.64, ALogP 2.86, HBA 8, HBD 1, PSA 85.69, QED 0.35
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: LVEQBBJHKJZLBS-AATRIKPKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.35, ALogP 1.2, HBA 7, HBD 2, PSA 97.87, QED 0.63
Compound (SMILES): COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2cccc(C)c2)n1
InChIKey: NJMSNGAKLKUDQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.37, ALogP 3.81, HBA 7, HBD 0, PSA 79.77, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: SXMPOKLQJAATOH-LWYGHXEJSA-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 719.49, ALogP -1.04, HBA 10, HBD 8, PSA 272.19, QED 0.09
Compound (SMILES): O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIKey: UEPXTNPQLNINOS-WAPJZHGLSA-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 425.9, ALogP 4.65, HBA 6, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1C
InChIKey: KJGXEVCXVFEGOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.57, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C
InChIKey: BFRMZLWJAUDOQV-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 418.5, ALogP 2.02, HBA 9, HBD 1, PSA 107.52, QED 0.29
Compound (SMILES): O=C1CN(C(=O)CSc2nnc(Nc3ccccc3)s2)c2ccccc2N1
InChIKey: GEAJGXFLDWYEIS-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 397.49, ALogP 3.36, HBA 7, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccc(Cl)cc1
InChIKey: NEUZYMNJUNTSIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.42, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): c1ccc(Cn2c(CSc3nnnn3-c3ccccc3)nc3ccccc32)cc1
InChIKey: AAMXDGPOCNFAOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.5, ALogP 4.35, HBA 7, HBD 0, PSA 61.42, QED 0.4
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: SBNAPJRALONTFD-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 372.47, ALogP 2.38, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCCc3ccc(F)cc3)CC2)n1
InChIKey: HRBPOADYIFWXJG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.45, ALogP 2.81, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2C)c1
InChIKey: LMIPNROMPRPUQS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.61, ALogP 3.85, HBA 9, HBD 0, PSA 107.01, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2
InChIKey: NARJZUVUBYEUKW-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 276.34, ALogP 3.21, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-]
InChIKey: BAVLYSBNEQORIY-HNNXBMFYSA-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 = 23859 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.35, ALogP 3.05, HBA 6, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccccc1
InChIKey: FGAKUVVKVYQUEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.42, ALogP 3.42, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: QTIMXQJAGOMQHP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35868 nM (pChEMBL 4.445000171661377)
Descriptors: MW 365.39, ALogP 2.85, HBA 4, HBD 3, PSA 100.29, QED 0.58
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)NCC(F)(F)F
InChIKey: NKPRJXLGKMDJJU-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 361.32, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Fc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cl)cc1
InChIKey: IEOXMJIBDDSLAK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41555 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.11, ALogP 5.47, HBA 2, HBD 0, PSA 17.3, QED 0.53
Compound (SMILES): COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1OC
InChIKey: GPGIPQZPUTVIGJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.36, ALogP 3.45, HBA 6, HBD 0, PSA 74.97, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: LQQDORRDADUDPJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 439.54, ALogP 2.96, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): CCCCn1nnnc1SCC(=O)NCc1ccccc1
InChIKey: KENKSRXQWKIIAI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 305.41, ALogP 1.88, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): N#CC(C#N)=C1NC(N)=C(C#N)C(c2ccccc2)=C1C#N
InChIKey: IVKZWBUJRRZZFW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4557 nM (pChEMBL 5.340000152587891)
Descriptors: MW 284.28, ALogP 1.56, HBA 6, HBD 2, PSA 133.21, QED 0.75
Compound (SMILES): CCNc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1
InChIKey: XXLMDCWUVFEZGG-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 333.46, ALogP 2.85, HBA 7, HBD 1, PSA 63.17, QED 0.59
Compound (SMILES): C=CCn1c(S)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIKey: AERHSHISZHOWJM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.52, ALogP 5.48, HBA 7, HBD 2, PSA 82.76, QED 0.29
Compound (SMILES): O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: OKGLIGZTZVWJTO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 426.46, ALogP 3.46, HBA 5, HBD 1, PSA 79.18, QED 0.48
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)n(Cc2cccc(Cl)c2)c1=O
InChIKey: YUNVCEBUWGYADX-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.69, ALogP 2.67, HBA 3, HBD 1, PSA 65.09, QED 0.94
Compound (SMILES): Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C
InChIKey: HRJHJSVXCGLCEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 6284.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.41, ALogP 4.33, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccn1
InChIKey: ULJWOUOGGFILBI-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 341.42, ALogP 4.24, HBA 5, HBD 1, PSA 66.01, QED 0.6
Compound (SMILES): COc1cccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: CXXHUUBKQUPWIS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.42, ALogP 3.04, HBA 7, HBD 3, PSA 109.36, QED 0.58
Compound (SMILES): CCOc1cc(NC(=O)C(C)C)c(OCC)cc1N=C(S)NCc1ccccc1
InChIKey: ULJKFPHCSNFYIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.56, ALogP 4.79, HBA 4, HBD 3, PSA 71.95, QED 0.31
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)C2)sc2ccccc21.[I-]
InChIKey: HRLPGBDVFSKHBF-JRUHLWALSA-M
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 284.45, ALogP 4.97, HBA 1, HBD 0, PSA 3.88, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: BLEQAQIOLMTSSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 295.34, ALogP 3.6, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: LRZGIWQOUOSJEV-MOSHPQCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.45, ALogP 4.67, HBA 6, HBD 0, PSA 77.12, QED 0.42
Compound (SMILES): Cc1ccc(-c2cnc3cc(C)nn3c2)cc1
InChIKey: VYLYYJIXPTYFRM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 3.01, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1
InChIKey: FXCQJWRNGGAQKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.32, ALogP 3.5, HBA 4, HBD 0, PSA 38.5, QED 0.87
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)CC(=O)Nc3ccc(OC)cc3)c2)CC1
InChIKey: VAJGFMQTJJPKGY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 3265 nM (pChEMBL 5.489999771118164)
Descriptors: MW 523.06, ALogP 2.78, HBA 6, HBD 1, PSA 99.26, QED 0.54
Compound (SMILES): Cc1cccc(N/C=C/C(=C(C#N)C#N)N(C)C)c1
InChIKey: NIFAOQFRVCSSLJ-BQYQJAHWSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 15632.65 nM (pChEMBL 4.809999942779541)
Descriptors: MW 252.32, ALogP 2.78, HBA 4, HBD 1, PSA 62.85, QED 0.66
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(NN)nc2)C1
InChIKey: RJBRCHSKLLBXKQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.39, ALogP 1.03, HBA 5, HBD 2, PSA 88.32, QED 0.64
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1cccnc1
InChIKey: VSJUDUFOECZRNJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.76, ALogP 3.27, HBA 5, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): N#CC(c1ccccc1O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: YGDITCBMINIEBS-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 353.43, ALogP 4.81, HBA 4, HBD 1, PSA 59.62, QED 0.73
Compound (SMILES): COc1cc(/C=C2\SC(Nc3cccnc3)=NC2=O)cc(OC)c1OC
InChIKey: LYGKNIFAELMROB-DHDCSXOGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 24379 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.42, ALogP 3.19, HBA 7, HBD 1, PSA 82.04, QED 0.81
Compound (SMILES): CCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2
InChIKey: ZXAJNFHXTKNJPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.45, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)Cc4ccccc4)ncnc32)cc1
InChIKey: UJVCJJKYPZVJCV-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 358.41, ALogP 2.81, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIKey: URKIJHCEGQSNRH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.58, ALogP 4.19, HBA 6, HBD 0, PSA 55.95, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: YWGNMZGBXNIBFU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 3.15, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1C1CC1
InChIKey: AZBDVNCUYZGFLV-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 314.34, ALogP 2.58, HBA 6, HBD 1, PSA 81.42, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccccc2OC)cc1
InChIKey: JPIVBPMUQVQNIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.34, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: MKPOGFKSYUTWKG-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 288.3, ALogP 2.52, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: OCTNVGXWKSNGIH-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 353.45, ALogP 3.91, HBA 6, HBD 1, PSA 68.01, QED 0.31
Compound (SMILES): Cc1cc(C#N)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: GHIYUVOKQJNGMY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.53, ALogP 2.59, HBA 6, HBD 0, PSA 78.57, QED 0.77
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIKey: NQKDTVARIVVULJ-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 365.77, ALogP 3.96, HBA 4, HBD 0, PSA 67.59, QED 0.52
Compound (SMILES): CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: ISTYUYUNBPSMOU-BEQMOXJMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.4, ALogP 3.87, HBA 6, HBD 0, PSA 106.59, QED 0.43
Compound (SMILES): COC(=O)c1cn(CC(=O)N2CCCCC2C)c2ccccc12
InChIKey: FNFDOWSUYYVTRR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 314.39, ALogP 2.83, HBA 4, HBD 0, PSA 51.54, QED 0.82
Compound (SMILES): COc1ccc(C2/C(=C(\O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc1OC
InChIKey: NOBBAAWQRFFBFX-BZZOAKBMSA-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 425.49, ALogP 5.72, HBA 6, HBD 1, PSA 68.87, QED 0.42
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1
InChIKey: APQHEJHSPOAICT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.54, ALogP 2.47, HBA 8, HBD 0, PSA 92.01, QED 0.52
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl
InChIKey: WFFCFEZOSVGLIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1
InChIKey: PHICHEJNMFXURK-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 253.34, ALogP 3.91, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(CN(c2ccc(C(=O)N3CCc4ccccc4C3)cc2)S(C)(=O)=O)cc1
InChIKey: FWOCJWPTQMHOFJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.56, ALogP 4.16, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1
InChIKey: KKELNQXQWMMKDJ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 375.43, ALogP 2.31, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): CCc1cc[n+](/C(C([S-])=Nc2cccc(C)c2)=C(/O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: NLOVYPAVDGMBLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.53, ALogP 5.22, HBA 5, HBD 1, PSA 79.61, QED 0.11
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)C2CCOC(C)(C)C2)C(C)=O)cc1
InChIKey: RRHDZAPINIYECO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.57, ALogP 5.42, HBA 3, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)c1
InChIKey: UFILOTGZKCVFHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.81, ALogP 2.26, HBA 5, HBD 2, PSA 97.39, QED 0.6
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)n(Cc2ccccc2)n1
InChIKey: GXPMXICUEDNCSL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.83, ALogP 3.35, HBA 8, HBD 0, PSA 100.11, QED 0.44
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(Br)cc2)n1
InChIKey: FKDQHAJQIZHHAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.16, ALogP 2.1, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RCUFOYSENDCYLU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.42, ALogP 1.4, HBA 5, HBD 0, PSA 79.69, QED 0.74
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1F
InChIKey: UIHNCJJWHIJCRT-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 419.5, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): COCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: WAYFPLOLSGWWKN-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 394.43, ALogP 2.83, HBA 6, HBD 1, PSA 86.75, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: AWXTVMYBDNOCOU-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 436.49, ALogP 4.58, HBA 6, HBD 2, PSA 100.65, QED 0.34
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2Cl)nc2c1CCC2
InChIKey: KPIIEULFYUJOLJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.24, ALogP 3.41, HBA 4, HBD 0, PSA 59.92, QED 0.78
Compound (SMILES): CC(Oc1ccccc1)c1ccnn1S(=O)(=O)c1ccccc1
InChIKey: HYAKUPWZFHYHNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.39, ALogP 3.26, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(O)cc1
InChIKey: AVOKZYQEAMWHBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 1.34, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1cccc(CN2CCSCC2)c1
InChIKey: YCZICELDYBXAHR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.34, ALogP 2.24, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)nc2c1
InChIKey: FZUUMOITZDSEMQ-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 391.47, ALogP 5.48, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIKey: PQFOACBWSDJNEU-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 404.49, ALogP 3.7, HBA 6, HBD 2, PSA 101.66, QED 0.65
Compound (SMILES): CCn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)n1
InChIKey: VAKXMMLKSJDBMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 2.96, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): CC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIKey: CKIXYUNCJXKZAF-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 325.43, ALogP 2.03, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: XXZRGQBDDYNHKS-RIYZIHGNSA-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 341.75, ALogP 3.47, HBA 4, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2nc(S)nn2C1c1ccc(Cl)cc1
InChIKey: MYXIFMGRGBNXHJ-QBFSEMIESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.83, ALogP 3.72, HBA 7, HBD 2, PSA 72.53, QED 0.65
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCCCCC2)no1
InChIKey: MAKVLRFQPWYZMX-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 378.86, ALogP 4.32, HBA 5, HBD 0, PSA 64.8, QED 0.77
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)OC1CCCCC1=O
InChIKey: JSWWHAGOIVJZRE-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 2.66, HBA 5, HBD 0, PSA 86.51, QED 0.37