lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1
InChIKey: RRNWNQQOMJYHBD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  86020 nM (pChEMBL 4.065000057220459)
Descriptors: MW 465.51, ALogP 3.79, HBA 8, HBD 0, PSA 106.53, QED 0.31
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)NN
InChIKey: MNHFCGWLGJWPMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 215.71, ALogP 2.03, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: OLXPQBJJGKGKCJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.98, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XOYIBAVZRNMNJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.46, ALogP 4.29, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)N=C1C
InChIKey: NPHPJKZQXBQOSY-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.38, ALogP 4.03, HBA 5, HBD 1, PSA 63.82, QED 0.85
Compound (SMILES): COC(=O)c1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: IRKSSJSTFDJLEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.33, ALogP 3.65, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2
InChIKey: HDYWRAMWUIRGAH-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 327.48, ALogP 3.95, HBA 5, HBD 0, PSA 39.92, QED 0.63
Compound (SMILES): COc1ccccc1OCCCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: LIFZAIYCCPONFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.24, ALogP 4.16, HBA 5, HBD 1, PSA 90.7, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: GFSBFEFJWQVKFS-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 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CC(Nc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1
InChIKey: LENIUSLZPYXUEY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.39, ALogP 5, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12
InChIKey: VCXCSKMPMKKGOC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1
InChIKey: WEQCEAFAVKPQNO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): O=C1OCC(CO)(CO)N=C1NNc1ccc(Cl)c(Cl)c1
InChIKey: KTDHGAPILAJTTD-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 334.16, ALogP 0.59, HBA 7, HBD 4, PSA 103.18, QED 0.47
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C
InChIKey: TZDQJGGASZQTSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.49, ALogP 1.85, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): O=c1ccccn1Cc1c(Cl)cccc1Cl
InChIKey: LJCWLOARHFLYAC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.12, ALogP 3.2, HBA 2, HBD 0, PSA 22, QED 0.81
Compound (SMILES): O=C(NCC1CCCO1)c1cc2ccccc2oc1=O
InChIKey: SACDNEBEKMMKFA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.29, ALogP 1.7, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): O=C1SCCc2c1n(Cc1ccccc1)c1ccccc21
InChIKey: NJNHJXINZQCACR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.39, ALogP 4.12, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: AGQQBDPTOFPFJY-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 = 52181 nM (pChEMBL 4.28000020980835)
Descriptors: MW 387.35, ALogP 3.1, HBA 7, HBD 0, PSA 106.6, QED 0.59
Compound (SMILES): Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1
InChIKey: FUWIMUYDFFIVTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.58, ALogP 4.21, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): Cn1c(S)nnc1CSCc1ccc(Cl)cc1
InChIKey: DXHFMBUGQXDVFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.82, ALogP 3.19, HBA 5, HBD 1, PSA 30.71, QED 0.88
Compound (SMILES): Cn1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIKey: FOIVXEQNSMOVOD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 3.67, HBA 3, HBD 2, PSA 45.64, QED 0.6
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1
InChIKey: DJVOYIHDOIAWDB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.33, ALogP 4.71, HBA 4, HBD 2, PSA 88.41, QED 0.59
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIKey: DAYYAPAHHAWDHF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11958 nM (pChEMBL 4.921999931335449)
Descriptors: MW 410.52, ALogP 2.35, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: MBHNWCYEGXQEIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): OCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1
InChIKey: JONOAXKZHQFNEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.24, ALogP 4.16, HBA 5, HBD 1, PSA 57.15, QED 0.79
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: SEKAQRWAUYOZMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.43, ALogP 1.75, HBA 8, HBD 0, PSA 78.2, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: RZVYXNHHSWTJSC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.41, ALogP 1.94, HBA 6, HBD 3, PSA 130.44, QED 0.37
Compound (SMILES): COc1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: KNSNMUSTAGXHJI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.46, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Cc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)c1
InChIKey: TWVRKYZBBYRSFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: UJACCRCVRARFCH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 275.35, ALogP 1.16, HBA 4, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2
InChIKey: ZTMQNHWQGYRVGS-AFPJDJCSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.35, ALogP 5.24, HBA 6, HBD 0, PSA 74.07, QED 0.35
Compound (SMILES): CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCC1
InChIKey: CTNXYCIANBIMDK-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 480.61, ALogP 4.39, HBA 9, HBD 1, PSA 106.26, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccncc1
InChIKey: QXVSZZRIGDEOOB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(=O)N3CCCCCC3)nc2O)cc1
InChIKey: FMDGXCLOOBSGDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.5, ALogP 2.98, HBA 7, HBD 2, PSA 95.78, QED 0.57
Compound (SMILES): c1nc(NCC2(N3CCOCC3)CCCCC2)c2ccsc2n1
InChIKey: FHUWTOCMPLTSLU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.47, ALogP 3.14, HBA 6, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MURZVQLEDFUGIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.33, ALogP 3.86, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2
InChIKey: LSTANEOPKBKSDR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.26, ALogP 2.29, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccccc1-c1ncnn1-c1sc2c(c1C#N)CCCCC2
InChIKey: ZUQLAOGWTQLWOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.45, ALogP 4.14, HBA 6, HBD 0, PSA 63.73, QED 0.67
Compound (SMILES): O=C(COc1ncnc2ccccc12)c1ccc(Cl)cc1
InChIKey: MSJLSEGZVNLAOJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.73, ALogP 3.54, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COC(=O)c1c(N=C(S)NN2CCOCC2)sc2c1CCCC2
InChIKey: YFEVJWMPLGCKFG-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 355.49, ALogP 2.17, HBA 6, HBD 2, PSA 63.16, QED 0.38
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1
InChIKey: SQPVZRRHEZGCAT-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 308.38, ALogP 4.3, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1
InChIKey: VXLFBYLHKSKIFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 1.96, HBA 6, HBD 0, PSA 92.83, QED 0.62
Compound (SMILES): Cc1ncn(-c2ccccc2O)c1C
InChIKey: NHXCFCGLJUIIBK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 188.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CCn1cc(CNCc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)cn1
InChIKey: QMUMNUDQNJPSSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 419.5, ALogP 4.5, HBA 6, HBD 1, PSA 56.9, QED 0.46
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C
InChIKey: KRLRNWKLQODOPC-WQRHYEAKSA-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 380.45, ALogP 2.96, HBA 4, HBD 2, PSA 83.44, QED 0.62
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: DNDVNEXGLGWEFR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 353.84, ALogP 2.24, HBA 5, HBD 3, PSA 80.54, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NCCc2cccc(C)c2)cc1
InChIKey: QOQSKENISVCKFY-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 361.46, ALogP 2.53, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: BZDYLTMEJNLAGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1
InChIKey: FNILYFLGELSKIF-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 60.5, QED 0.67
Compound (SMILES): Br.CCOC(=O)CNC1=C2Sc3ncnc(N(C)C)c3N=C2CC(C)(C)C1
InChIKey: QXQWOPCFNQHMRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.5, ALogP 2.91, HBA 8, HBD 1, PSA 79.71, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: UKXFSHSCFVPTFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 2.31, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccs1
InChIKey: PHNXPNPKGXUOIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccccc2OC)cc1
InChIKey: NFUOEEKPIOSHOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.34, ALogP 2.32, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): Cc1nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2s1
InChIKey: PBEQYYYZRZFWIS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.34, ALogP 3.77, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): COC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: IEWOQJFBYRQOFL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 1.45, HBA 5, HBD 0, PSA 76.57, QED 0.78
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)cc1
InChIKey: ZOQCIIXJIQEXFH-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 464.51, ALogP 2.75, HBA 8, HBD 1, PSA 119.31, QED 0.45
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1cccc(Cl)c1
InChIKey: NYNPHYAHCLMSAO-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 304.8, ALogP 3.14, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)COc2ccccc2)c1C
InChIKey: GXNSCDANVXOJHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.37, ALogP 2.08, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCOC)c(O)c2c1
InChIKey: XWYPGPYVDLKBRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 2.53, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CC1
InChIKey: NABFFHVYWIDUAY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.2, ALogP 1.31, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): CCCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: CIWKGKNXYKKICX-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 461.59, ALogP 6.26, HBA 6, HBD 2, PSA 98.62, QED 0.48
Compound (SMILES): CCCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: UTILZSJXYALFBQ-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 293.37, ALogP 4.01, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)C2CC(=O)NN2Cc2ccccc2)s1
InChIKey: SJTWRSKSTPTTPG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.46, ALogP 2.34, HBA 6, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: IKNPNWFTAFWZPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.59, ALogP 4.17, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): CN1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: RVUWJJVLTHJFPZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 0.54, HBA 6, HBD 1, PSA 54.4, QED 0.83
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1
InChIKey: DEHFBAZNHKQZPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.27, ALogP 2.79, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: CXTRBASLJFHWJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.36, ALogP 2.12, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1ccc2cccnc2c1O
InChIKey: VINGTFWNMOXCNQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 3.86, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccs2)on1
InChIKey: IFAAOARLEKDWEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.3, ALogP 2.93, HBA 5, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: AJUYTEPCYGRYSY-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 475.92, ALogP 3.47, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21
InChIKey: SQTQLYLREOGMAB-PICNGLBESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.66, ALogP 3.46, HBA 7, HBD 0, PSA 98.15, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O
InChIKey: SNLMPMGNJIYVJB-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 440.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.54, QED 0.39
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1ccccc1
InChIKey: WTHFYGYKFAIQEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.38, ALogP 2.53, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1
InChIKey: COSAMMXGCGZDAA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.88, ALogP 1.94, HBA 6, HBD 2, PSA 101.05, QED 0.66
Compound (SMILES): SC1=NC(c2ccccc2)=NCN1c1ccc(Br)cc1
InChIKey: YDFYWPBKXIXYRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.25, ALogP 3.96, HBA 3, HBD 1, PSA 27.96, QED 0.82
Compound (SMILES): Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccs1
InChIKey: XEBRNERQSCQYKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 4.04, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: ADUXQWIKSOSSDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.32, ALogP 0.27, HBA 7, HBD 3, PSA 122.01, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)o1
InChIKey: PTRPBDAYIPUTMG-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 427.32, ALogP 3.91, HBA 4, HBD 2, PSA 88.41, QED 0.76
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1
InChIKey: RKTLFUOJXIIVKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.77, ALogP 1.72, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): COc1ccc(OC)c2c(C)c(C)[nH]c12
InChIKey: TXUCJSRUALPKHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 205.26, ALogP 2.8, HBA 2, HBD 1, PSA 34.25, QED 0.82
Compound (SMILES): c1ccc2cc3[nH]c(CN4CCOCC4)nc3cc2c1
InChIKey: ZRSGUNKXJWMIDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.55, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1
InChIKey: PNPGPGOQDGBLDP-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 266.26, ALogP 2.44, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(C)cc1C
InChIKey: SIWWXPJBANNKOU-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.45, ALogP 3.27, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CC(C)[C@@H](C(N)=O)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIKey: JAECOOMGOGKVPT-JTQLQIEISA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.75, ALogP 0.02, HBA 6, HBD 2, PSA 119.95, QED 0.82
Compound (SMILES): O=C(CCl)N(CCc1ccccc1)CCc1ccccc1
InChIKey: JXPVKJHQSCSZGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.82, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2ccc(SC)cc2)sc2ccccc12
InChIKey: VSRAXLGWFGGVFJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.43, ALogP 5.08, HBA 4, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): COc1cc(CCN)ccc1O.Cl
InChIKey: AWRIOTVUTPLWLF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: CRBHSIPIXSOHGB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.39, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3cccc(OC)c3)c(=O)c2cc1OCC
InChIKey: LBPZWRAMQOLYCB-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 370.41, ALogP 2.54, HBA 6, HBD 1, PSA 82.55, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc2ccccc2s1
InChIKey: GJHKVYZSTJDPHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.42, ALogP 4.91, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CC(NC(=O)CCn1c(=S)[nH]c2ccsc2c1=O)c1ccccc1
InChIKey: MTYDIHSCKXKXAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.48, ALogP 3.39, HBA 5, HBD 2, PSA 66.89, QED 0.69
Compound (SMILES): c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIKey: RIOQSEWOXXDEQQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.29, ALogP 3.44, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): CC1CCN(c2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3s2)CC1
InChIKey: DXEOOHFCYFUUNT-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 399.95, ALogP 5.12, HBA 4, HBD 1, PSA 45.23, QED 0.66