lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: NMHDSRSSYCCXAU-YFEFNIQKSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.49, ALogP 4.4, HBA 5, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(C)cccc1C
InChIKey: FWHFFPAQCAIXPP-YRNVUSSQSA-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 336.43, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: SDXDAUPSLSLFPH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.45, ALogP 3.12, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: IKQSHPBBDRKGFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.38, ALogP 3.97, HBA 5, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIKey: HGESLHIXUNSPJS-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8773 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.27, ALogP 4.74, HBA 1, HBD 0, PSA 8.81, QED 0.61
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCN(CC)CCOc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCC3
InChIKey: HAWDMZQCZLHMNL-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.38, ALogP 4.04, HBA 6, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)N(C)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: ITTSQEUOFOCXOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.55, ALogP 2.46, HBA 9, HBD 0, PSA 99.32, QED 0.31
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: SYRIROCEPDCRLA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.45, ALogP 4.03, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COCCN(C(S)=Nc1cccc(OC)c1)C(C)c1cccs1
InChIKey: QKKSXZNSFMPXLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.51, ALogP 4.38, HBA 4, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIKey: FELLCHJNIJXOJI-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 401.54, ALogP 4.26, HBA 9, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): Nc1cc(Cl)ccc1Cl
InChIKey: AVYGCQXNNJPXSS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
InChIKey: WXGIXNLIJQWFLG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(Br)cc1Br
InChIKey: RYUUIBDNVUKIRU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.12, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: HRHIRLYZPAUMQG-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 332.4, ALogP 2.52, HBA 5, HBD 0, PSA 60.77, QED 0.82
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIKey: CLJCLMSXOJHAFL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: ZSIXUEIWVDVPSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.45, ALogP 1.41, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): CCCCNC(=O)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: ZAZYBGKOYRQABW-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 389.4, ALogP 3.8, HBA 4, HBD 1, PSA 76.38, QED 0.73
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)C3CC(O)CN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1
InChIKey: IPOFGFMVZUDILC-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 494.91, ALogP 1.22, HBA 8, HBD 2, PSA 139.31, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1
InChIKey: NACGPDDAMIGLQW-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 336.35, ALogP 3.31, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIKey: BZAPTYGRFBHIIO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.44, ALogP 3.89, HBA 6, HBD 1, PSA 71.5, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(=O)NC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: PAYAQOJWKWUBKY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.46, ALogP 1.42, HBA 6, HBD 2, PSA 129.72, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: WTUOQXPSEFTEEC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  24400 nM (pChEMBL 4.61299991607666)
Descriptors: MW 458.54, ALogP 1.76, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIKey: BLUSDKSPPISLKM-ONEGZZNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.22, ALogP 0.6, HBA 4, HBD 3, PSA 104.73, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1
InChIKey: VQJVQZOWXREMCW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.49, ALogP 4.7, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1c(F)cccc1Cl
InChIKey: MJYOOCUZXLYJPS-CXECBNLGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.81, ALogP -0.19, HBA 7, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): O=Cc1ccc2noc(-c3ccc(F)cc3)c2c1
InChIKey: CLSSGBGDXLYJRM-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 241.22, ALogP 3.45, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: GAKAIWHDABMAAU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.3, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCN(CC)CC.COc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2C)c1=O
InChIKey: DLBIIVHJRWWFNC-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.55, ALogP 4.95, HBA 7, HBD 1, PSA 51.95, QED 0.48
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)nc21
InChIKey: ZPEHJCWXZLGXEI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545.42, ALogP 2.11, HBA 8, HBD 2, PSA 120.66, QED 0.48
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: LKLFLHNYLVAKHX-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 368.48, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: CPOKSEIDPCAKDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.32, ALogP 4.55, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(Nc3cccnc3)=NC2=O)cc1
InChIKey: ACUYNBKYLPUVPS-WJDWOHSUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.4, ALogP 3.73, HBA 5, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCC3)N1CCOCC1
InChIKey: QTYUJIHRFNGQMT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.45, ALogP 2.13, HBA 6, HBD 0, PSA 55.32, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: AWNQFKUYKLDTCI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.45, ALogP 3.46, HBA 7, HBD 1, PSA 108.93, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c3cnc4ccccc4c32)c1
InChIKey: KZWVAQFHTPOJNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 5.2, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C
InChIKey: WFWHPVKLTOBKKL-RAXLEYEMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.4, ALogP 2.46, HBA 5, HBD 0, PSA 55.84, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: HRZIKHFUKPSGLA-HMMYKYKNSA-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 463.56, ALogP 2.4, HBA 8, HBD 0, PSA 98.78, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2c(C)cccc2C)o1
InChIKey: NYMHYIHRICNVON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 5.26, HBA 4, HBD 1, PSA 42.47, QED 0.56
Compound (SMILES): O=C1CN(C(=O)NCC(=O)N[C@@H](C(=O)O)c2ccccc2)c2ccccc2N1
InChIKey: AONUKOCHFUQWGX-QGZVFWFLSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.38, ALogP 1.1, HBA 4, HBD 4, PSA 127.84, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)C2CCN(C(=O)c3ccccc3C(=O)O)CC2)cc1
InChIKey: UFOWSQGLVGDLPB-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 381.43, ALogP 3.52, HBA 4, HBD 1, PSA 83.91, QED 0.77
Compound (SMILES): NC(S)=NN=C(S)Nc1ccccc1
InChIKey: FIHOHVWGFOGPAR-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 226.33, ALogP 1.54, HBA 2, HBD 4, PSA 62.77, QED 0.27
Compound (SMILES): Cc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCC4)cc3)nc3cccnc32)c1
InChIKey: ZZNWNEJMFHKOKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.62, ALogP 5.75, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): COc1cccc(C(=O)N2CCN(CCCc3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: XIVPCFGDICERJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.48, ALogP 3.09, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: PUNPVYDLKGQICH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 2.72, HBA 8, HBD 0, PSA 68.54, QED 0.62
Compound (SMILES): COc1ccc(CSc2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2OC)cc1.O=C(O)C(F)(F)F
InChIKey: HUNVUIJTAXWHRQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.62, ALogP 6.92, HBA 6, HBD 1, PSA 47.79, QED 0.23
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl
InChIKey: DGJZZOKUSFMNMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.27, ALogP 1.61, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: YWKRLOSRDGPEJR-FJUODKGNSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1
InChIKey: HKNYAHXETQMPIN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.46, ALogP 2.49, HBA 8, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc(OC)c1
InChIKey: AZGZGFGBWGICDB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 435.52, ALogP 4.02, HBA 5, HBD 1, PSA 80.23, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccccc1OCc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: OPADABTVHJFTSQ-MOSHPQCFSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.38, ALogP 5.17, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): Cn1nc(CC(=O)Nc2cccc3ncccc23)c2ccccc2c1=O
InChIKey: ZAIHYWSQQUGZQZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.37, ALogP 2.66, HBA 5, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
InChIKey: MPQIVGCVRAAFCJ-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 379.42, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): Cn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: KVNBVHCJAUXKPJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.43, ALogP 3.01, HBA 7, HBD 1, PSA 43.6, QED 0.6
Compound (SMILES): COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)c2ccc(Br)cc2)c1C#N.[Br-]
InChIKey: LBVPMQMVPUJMBW-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.42, ALogP 4.22, HBA 5, HBD 0, PSA 62.98, QED 0.32
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-UQKHFXBCSA-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 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: CQDVNQVDLABSQP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.27, ALogP 4.34, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): Cc1nc(-c2cccs2)sc1C(=O)NN
InChIKey: NIAHPOURQOOMID-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 239.32, ALogP 1.78, HBA 5, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(c2cnccn2)C1
InChIKey: HKNVXYDHMZZSGS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 296.37, ALogP 2.01, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: HNMDQDBTOHJNGX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.81, ALogP 3.93, HBA 7, HBD 1, PSA 107.25, QED 0.5
Compound (SMILES): CCOP(=S)(OCC)SCSC(C)(C)C
InChIKey: XLNZEKHULJKQBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.44, ALogP 4.51, HBA 5, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): O=C1CC(c2ccccc2C(F)(F)F)c2c(c3ccccc3[nH]c2=O)O1
InChIKey: MZXRJGYKPWCXOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.3, ALogP 3.99, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1
InChIKey: NZQOOAOEJPBBAD-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 362.45, ALogP 4.64, HBA 5, HBD 0, PSA 48.03, QED 0.38
Compound (SMILES): COc1ccc(CCN=C(S)Nc2ccc(C(C)C)cc2)cc1
InChIKey: RTCHBBZKPNRAGH-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 328.48, ALogP 4.76, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: RNOJGTHBMJBOSP-KRWDZBQOSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.23, ALogP 4.39, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): S=C(NC1CCCC1)NC1CCCC1
InChIKey: OVUIGZKRQUDDHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.36, ALogP 2.34, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: SRSKROFDORFLPK-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 438.52, ALogP 3.06, HBA 7, HBD 1, PSA 75.38, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc2c1nc(NCCO)c1ccccc12
InChIKey: VSWCCNDGUZELDO-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 317.73, ALogP 3.35, HBA 5, HBD 2, PSA 88.29, QED 0.44
Compound (SMILES): CCCCCN(C(=O)CN(C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: VEQDQMPZLAKHDD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.62, ALogP 2.59, HBA 8, HBD 2, PSA 122.89, QED 0.39
Compound (SMILES): Cc1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: FCMHTNNNOIOVQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.3, ALogP 3.37, HBA 7, HBD 1, PSA 141.45, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)c1
InChIKey: YNJCAJZKRXCFBA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.57, ALogP 4.46, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)NCc1ccco1
InChIKey: HHQFBZLIGDMFSP-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 488.95, ALogP 3.15, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1
InChIKey: LTJDXVTVFBFOIU-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 403.46, ALogP 2.97, HBA 6, HBD 1, PSA 102.68, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
InChIKey: RNHQEZDNBSIUCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.46, ALogP 2.87, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(Cc1cccs1)NCc1cccs1
InChIKey: GLEROCTZCHWTIS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.35, ALogP 2.67, HBA 3, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIKey: PFNCDQPHMFVANQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.37, ALogP 2.81, HBA 7, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(C)n1nc(-c2ccccc2)ccc1=O
InChIKey: YOLFZSLIUPKKMQ-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 367.84, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): N=C1/C(=C\c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=NN12
InChIKey: PZPVLMVXWNUFOE-ZJMWYTODSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.36, ALogP 2.75, HBA 7, HBD 1, PSA 108.32, QED 0.51
Compound (SMILES): N#C/C(=C/c1ccc(F)cc1)C(N)=S
InChIKey: TXTBVZMAVKCLRA-YVMONPNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP 2.02, HBA 2, HBD 1, PSA 49.81, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C[S+]([O-])C(c3ccccc3)C2=O)cc1
InChIKey: JCZXOAWELKCBQL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.38, ALogP 2.06, HBA 4, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): N#Cc1cc(N)ccc1-n1cccc1
InChIKey: VDMUMLCWGQEGDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.21, ALogP 1.93, HBA 3, HBD 1, PSA 54.74, QED 0.69
Compound (SMILES): OCCN(CCCn1c(C(F)(F)F)nc2ccccc21)c1nc(CN2CCCCC2)cs1
InChIKey: OPJLRXKGHBFYME-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.56, ALogP 4.39, HBA 7, HBD 1, PSA 57.42, QED 0.51
Compound (SMILES): CC(C)Cn1ccc(=O)n(CC(C)C)c1=O
InChIKey: MTMLXNDUFHXINB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 224.3, ALogP 1.32, HBA 4, HBD 0, PSA 44, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1
InChIKey: GHXDISAHZSPRGP-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 334.38, ALogP 3.53, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: UITMFWHKWOCVFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 3.34, HBA 5, HBD 2, PSA 85.08, QED 0.76
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: VABWOFBRKSREKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 543.09, ALogP 3.81, HBA 6, HBD 0, PSA 82.93, QED 0.49