lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N(O)O)ccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: PGAIHXZMLXRAOT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.38, ALogP 2.63, HBA 7, HBD 3, PSA 111.99, QED 0.6
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: ISAAEPNCJSJWPZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487, ALogP 2.74, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): CCN(CC)COC(=S)S
InChIKey: XXQWUWIGVKAKKY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 179.31, ALogP 1.52, HBA 3, HBD 1, PSA 12.47, QED 0.4
Compound (SMILES): COc1cc(/C=C2\SC(N(C)c3ccc(O)cc3)=NC2=O)ccc1OCC(=O)O
InChIKey: CRLDQDHNCBSYMG-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 2.97, HBA 7, HBD 2, PSA 108.66, QED 0.69
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: MSPPZBOZZQOKGN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.76, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: WOHLSIHVAQRYCF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.37, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccccc3)o2)cc1)C(=O)O
InChIKey: BAJRVUMSSSOQJG-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 393.44, ALogP 4.16, HBA 4, HBD 2, PSA 88.77, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: REUMRHNMZVZSCP-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 421.95, ALogP 2.35, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSC(N)=O
InChIKey: SGFZRDOBSWVQBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)[nH]n1
InChIKey: BOXYKLDRRDLVPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.77, ALogP 2.02, HBA 4, HBD 2, PSA 75.6, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1
InChIKey: AKWKXFMCOJEAHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.29, ALogP 3.36, HBA 6, HBD 0, PSA 99.17, QED 0.63
Compound (SMILES): Oc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: NZTXOSONBRNBDV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.82, ALogP 4.79, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1
InChIKey: ZQTYEBIULJXMLZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 3.98, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CC(CCC(=O)Nc1nncs1)C(=O)O
InChIKey: WFQWOEQIDCFCFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.26, ALogP 0.98, HBA 5, HBD 2, PSA 92.18, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCN(c2cnccn2)CC1
InChIKey: ZIWWZCDGDKCAFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 361.24, ALogP 3.09, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(Cc4cccnc4)CC3)n2)cc1
InChIKey: GESYMTNOJWEPPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 3.65, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): Clc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIKey: QJXUSTBBAIGSOR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.77, ALogP 3.99, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIKey: IOPUFELJULDOMM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.86, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: HPZJBUNBFWPSEH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(C2=C(Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: KPWJINFASVEJHI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.38, ALogP 4.87, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: VFUDNNRBROWFRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.52, ALogP 4.98, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1C1NC(=O)CCC1[N+](=O)[O-]
InChIKey: GZKUGDIHWJPWNL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.31, ALogP 2.07, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: WMKRAHFYBKHHRF-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 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: OSCBMTMQZNLLGE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.35, ALogP 3.68, HBA 4, HBD 2, PSA 92.47, QED 0.56
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: VOPGNSWVSUEHNT-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 418.98, ALogP 4.25, HBA 5, HBD 1, PSA 44.54, QED 0.64
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: YHEGOWAWRJPXJC-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: HYQKIFVIESVMFV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.63, ALogP 4.88, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C
InChIKey: JPBYRMUCCOLYTQ-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 450.95, ALogP 5.33, HBA 4, HBD 3, PSA 79.04, QED 0.37
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1
InChIKey: MMBGMSZGMHEOIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.88, ALogP 4, HBA 6, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: OTAUBGBJDCIQBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIKey: UFLSJHIMQGXCSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.5, ALogP 3.26, HBA 5, HBD 0, PSA 55.2, QED 0.38
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CCCC2
InChIKey: SIHKPXDTNGFDMH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.47, ALogP 2.82, HBA 5, HBD 1, PSA 76.13, QED 0.9
Compound (SMILES): CCOCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: BLWDBJFTETXIAE-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 377.9, ALogP 4.11, HBA 5, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O
InChIKey: FDCYEJDUYFLHBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 3.76, HBA 5, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C
InChIKey: MDPIEEVCGADTQR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.45, ALogP 4.6, HBA 7, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1ccc(Br)cc1
InChIKey: AIRNVSMLCFKUHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.13, ALogP 1.54, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)cc1
InChIKey: VURCNTHEWBUEKA-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 379.49, ALogP 4.12, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cn1c(N=Nc2ccccc2)nc2ccccc21
InChIKey: INKMRFJWZYZHIL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.28, ALogP 3.99, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: VCGLWHOZWVVEMQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.54, ALogP 3.32, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1
InChIKey: PGMYLDPZRWWFCZ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 305.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCCCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1
InChIKey: FCLYWPVTPIFLNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.59, ALogP 3.92, HBA 7, HBD 0, PSA 89.29, QED 0.3
Compound (SMILES): CNC(=Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: FVERHLBWTIPBQD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.34, ALogP 3.73, HBA 5, HBD 1, PSA 71, QED 0.44
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: FIUNXRLMZHVJPJ-UHFFFAOYSA-N
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 = 7205 nM (pChEMBL 5.139999866485596)
Descriptors: MW 252.66, ALogP 2.58, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: OEGUUDIRAOYLSR-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 381.22, ALogP 2.31, HBA 5, HBD 1, PSA 84.3, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1cccs1
InChIKey: ABQFETOUSCGLDD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.42, ALogP 3.99, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FAFIQMQIJLEIEB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 556.09, ALogP 3.78, HBA 7, HBD 2, PSA 121.88, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OCC
InChIKey: FNVAUFXJWDEMQS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 112.84 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.37, ALogP 2.55, HBA 6, HBD 1, PSA 87, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CNCc2ccccc2)cc1Br.Cl
InChIKey: RHPBQQZOHXWHRL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.23, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCCNC(=O)CN=C(S)N(Cc1ccccc1F)C1CCCCC1
InChIKey: MXJVOASKNXHBPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.52, ALogP 3.77, HBA 2, HBD 2, PSA 44.7, QED 0.44
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1C
InChIKey: RAVQVXZFVRJADP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.63, ALogP 6.08, HBA 4, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccccc4Cl)nc32)c1
InChIKey: VHMKHPSWWIOTKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.81, ALogP 3.25, HBA 6, HBD 2, PSA 106.92, QED 0.57
Compound (SMILES): CCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NSNDRLGIYQTBNK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 3.47, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2N)cc1
InChIKey: NUAGXUJVJWBMOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.32, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1
InChIKey: BVZSPCSHPWPXPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.42, ALogP 4.62, HBA 6, HBD 3, PSA 116.28, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCCC2
InChIKey: QNELIYOULMBGTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.98, ALogP 3.42, HBA 7, HBD 2, PSA 93.21, QED 0.39
Compound (SMILES): C=C(C)CSc1nnc(-c2ccc(C)cc2)n1N
InChIKey: VLXVERNNLJIYTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.37, ALogP 2.64, HBA 5, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Cl
InChIKey: ZDMZAAOIAXENOR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.79, ALogP 3.93, HBA 5, HBD 1, PSA 68.54, QED 0.91
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(Cl)c1
InChIKey: KERYBVXPXPANOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCOc1ccccc1-c1nc2c(=O)[nH]c(=O)n(C)c2[nH]1
InChIKey: QZRJHXGJBFULGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 1.41, HBA 5, HBD 2, PSA 92.77, QED 0.76
Compound (SMILES): c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: GIHHSIWXIBJGDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.43, ALogP 4.12, HBA 6, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C
InChIKey: FJZDNPYEPPHCKQ-VMPITWQZSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C(/C(=O)O)c4ccccc4)cc3)CC2)c1
InChIKey: USASQUGPKVWPIK-NCELDCMTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.53, ALogP 4.43, HBA 4, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1O
InChIKey: BWCLPNGLALERQB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2
InChIKey: PJCMAJHHEQSHDR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 18280 nM (pChEMBL 4.739999771118164)
Descriptors: MW 327.36, ALogP 3.57, HBA 6, HBD 0, PSA 61.56, QED 0.54
Compound (SMILES): CCCCC(CC)CNCC(O)c1ccccc1
InChIKey: RTNFRRSZMYRUJK-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 249.4, ALogP 3.53, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: GAGHEUKNXRQNDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 532.58, ALogP 2.38, HBA 8, HBD 2, PSA 165.02, QED 0.28
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: QMHJMPXIEJHINY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.42, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.65
Compound (SMILES): O=C(O)Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIKey: FYGIBSRJUCZXNU-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 395.8, ALogP 3.48, HBA 4, HBD 2, PSA 91.64, QED 0.52
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc2c[nH]nc2c1
InChIKey: SVGIDUTZYYPDQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.79, ALogP 4.03, HBA 2, HBD 3, PSA 52.74, QED 0.63
Compound (SMILES): O=c1c(Cl)c(NCCCO)cnn1-c1nc2ccccc2[nH]1
InChIKey: ZSWZCUMPNINDEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.75, ALogP 1.56, HBA 6, HBD 3, PSA 95.83, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1
InChIKey: HUFCAJDEYUITEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.76, ALogP 3.14, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=COCCO1
InChIKey: ZNGPOOQENQJNDX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 262.29, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: FHWLUAALWWOHQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.28, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1
InChIKey: OHODLBAQKBIMGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: MRJPNJSUWJVJEX-UVTDQMKNSA-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 406.46, ALogP 4.77, HBA 6, HBD 2, PSA 84.44, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: MFWFIYVSPBVPOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1C.[I-]
InChIKey: VRCKIAMLMFBJNZ-BNSHTTSQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.48, ALogP 4.02, HBA 3, HBD 1, PSA 51.44, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1
InChIKey: GYHIIJSVJMUGJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccnc1
InChIKey: CUKKLBVMQFKWSC-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 303.32, ALogP 2.83, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWCYYARQGGUVGK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.41, ALogP 1.09, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21
InChIKey: LSGCURXUUXADFZ-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 394.86, ALogP 3.18, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2ccccn2)c1
InChIKey: SIDPVXCFCSLEKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.12, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2Cl)c1O
InChIKey: IVVKFDJWFIENGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.78, ALogP 3.09, HBA 6, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): Oc1ccnc(NCCc2ccccc2)n1
InChIKey: GYTTWOQVSQQXBS-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 = 4741 nM (pChEMBL 5.320000171661377)
Descriptors: MW 215.26, ALogP 1.84, HBA 4, HBD 2, PSA 58.04, QED 0.82
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1O
InChIKey: JMXVHYPSBANVAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.45, ALogP 5.2, HBA 5, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
InChIKey: HAPFPNSMGAADOQ-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 358.31, ALogP 1.7, HBA 9, HBD 0, PSA 113.65, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1F
InChIKey: JNMUYTUJDCUQGN-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 421.31, ALogP 3.22, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: XHSZJQLCGQWYPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.24, ALogP 1.48, HBA 3, HBD 1, PSA 56.13, QED 0.71