lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIKey: RNGMBZXFENQKJV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 460.4, ALogP 2.63, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1Oc1ccccc1
InChIKey: OHTSFNLUSYGGAD-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 389.31, ALogP 6.59, HBA 2, HBD 2, PSA 33.29, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1
InChIKey: IUZFNMDVEXELOI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): CCC1Oc2ccccc2N(Cc2ccccc2C)C1=O
InChIKey: ZXNSFHYSUXMWGU-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 281.36, ALogP 3.7, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: GTQTUGBHWNTFQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.42, ALogP 4.77, HBA 5, HBD 3, PSA 127.36, QED 0.25
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1Cc1ccccc1
InChIKey: OPQCANYPSHWIDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 274.37, ALogP 3.17, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc2ccccn12
InChIKey: XVPCMLRMRATVSL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.41, ALogP 1.69, HBA 6, HBD 2, PSA 88.39, QED 0.79
Compound (SMILES): CC(C)C(=O)NNC(=O)c1csc(-c2cccs2)n1
InChIKey: VDWBKGYVNCQQCN-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 295.39, ALogP 2.29, HBA 5, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): Nc1cc(N2CCCC2)c(Cl)cc1[N+](=O)[O-]
InChIKey: LNMLENQCZLQTDO-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 241.68, ALogP 2.43, HBA 4, HBD 1, PSA 72.4, QED 0.49
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: JIWHKBAFGFPZKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: LEPJYIMGRAIRJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.74, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C
InChIKey: INQYKTFGHQSDRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.48, ALogP 4.32, HBA 7, HBD 1, PSA 108, QED 0.33
Compound (SMILES): CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1
InChIKey: BDNVMTUHBXMNIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: WHPSIVJQZWCNQN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.38, ALogP 2.29, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC
InChIKey: LUOBDZXNJCBBFL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.39, ALogP 3.47, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: PJHWKXCJFRNXOK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.44, ALogP 3.84, HBA 7, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): CSc1ccccc1C(=O)NCCSc1ccccc1
InChIKey: ZACQZPFYAPCEBH-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 303.45, ALogP 3.93, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O
InChIKey: IFAWFCRDBNAKFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.56, ALogP 2.24, HBA 7, HBD 2, PSA 118.06, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIKey: PRNPKCQHAREFEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.64, ALogP 4.98, HBA 7, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: IZLJQDMHULWICH-WXVAWEFUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 573.48, ALogP 4.03, HBA 7, HBD 1, PSA 80.7, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(NC(C)(C)C)n2)cc1
InChIKey: QTGDVOOEMHTAPS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.79, ALogP 3.79, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIKey: NUUDVWAVLKNPOA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.25, ALogP 2.49, HBA 5, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: LDXWGYRIWSAXMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 1.61, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCCC1
InChIKey: VXGYKBVCUAETPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCCCC1
InChIKey: GDFCPCCLHHOTSG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.33, ALogP 3.12, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CCC1CCCCN1C(=O)c1c(-c2ccccc2)noc1C
InChIKey: HRJLHJXRAVXVRB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.39, ALogP 4.05, HBA 3, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): CNc1nccc(-c2ccc(F)cc2)c1C#N
InChIKey: YFKHOPSOEZNOKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.24, ALogP 2.8, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-AQTBWJFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc2c1OCCO2
InChIKey: CUZMVJLTCPHMLR-NSCUHMNNSA-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 236.22, ALogP 1.56, HBA 4, HBD 1, PSA 64.99, QED 0.81
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2c1
InChIKey: JUWVFMBLRZYEBS-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 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIKey: MROSBBKQPGBNQB-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 422.35, ALogP 0.88, HBA 8, HBD 3, PSA 160.6, QED 0.31
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIKey: LLTPNRJVRNURSX-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.37, ALogP 2.66, HBA 8, HBD 1, PSA 105.19, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: LVTYGXNZTIOZCP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSCc2ccccc2)cc1
InChIKey: MRGJVMFJJYXLDA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.39, ALogP 3.35, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12
InChIKey: BZLNKDBTCLCDQM-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 415.59, ALogP 4.01, HBA 7, HBD 1, PSA 71.01, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: QMNSSWLGCAWDLH-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 311.38, ALogP 3.5, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O
InChIKey: AABQKCGHQPAYNW-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 327.38, ALogP 2.14, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1
InChIKey: CAAYKDWTSWLSHH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.29, ALogP 3.84, HBA 4, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): CCn1c(NCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2
InChIKey: YXAQHTAMNWEFBR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.43, ALogP 2.56, HBA 5, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CCOC(=O)CC(=O)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: VFZUJUUBIDVIKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.37, ALogP 2.07, HBA 7, HBD 1, PSA 97.83, QED 0.42
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIKey: CVOOKNHJAWQSHA-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 313.4, ALogP 3.66, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1
InChIKey: BWOHPSBSXFUDCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.49, ALogP 2.26, HBA 6, HBD 0, PSA 75.76, QED 0.67
Compound (SMILES): COc1cc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)ccc1O
InChIKey: QRCFTHMYOFXXQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.46, ALogP 4.91, HBA 5, HBD 2, PSA 79.12, QED 0.75
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIKey: IUMRBMNVLDIGOM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 314.45, ALogP 4.34, HBA 3, HBD 1, PSA 52.89, QED 0.76
Compound (SMILES): Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIKey: LOCHJSCJKJGDFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1
InChIKey: KFBIMKOEOVKSTK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.79, ALogP 3.47, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2SC(NCc3ccccc3)=NC2=O)c1
InChIKey: XKPAKBDDTWAPIN-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 399.47, ALogP 2.82, HBA 6, HBD 2, PSA 89.02, QED 0.74
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2nc1O)C1CCCC1
InChIKey: JHEUUNWHIUQEPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.55, ALogP 4.03, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: BGPHIJYNHBSEJF-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.85, ALogP 3.38, HBA 4, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): CN1c2ccc(C=O)c3c(C=O)ccc(c23)N(C)C1(C)C
InChIKey: AOOHZDHSYHNXKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 3.09, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: RBKZYTXTMPMNKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.89, ALogP 4.1, HBA 6, HBD 0, PSA 65.53, QED 0.61
Compound (SMILES): Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(C)nc4C)cs3)cc2)no1
InChIKey: HQAQWCLSQBFGGW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.57, ALogP 4.72, HBA 9, HBD 2, PSA 110.01, QED 0.44
Compound (SMILES): CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O
InChIKey: DOUSGGFJFBCVNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.55, ALogP 6.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)OCO2
InChIKey: RBJSJGMEPLUKQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.23, ALogP 1.39, HBA 5, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1
InChIKey: PODWTADXQSKRMR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.4, ALogP 4.15, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S
InChIKey: PFNXBVCRTDQFHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.49, ALogP 3.23, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: PKWGFGRQRBAQMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.33, ALogP 2.21, HBA 8, HBD 2, PSA 91.85, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RXVXNNJBPJMSKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.03, ALogP 2.72, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n(CC(C)C)c2=N)c1
InChIKey: UIYJAGPZUIBCLW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.47, ALogP 3.35, HBA 6, HBD 2, PSA 92.25, QED 0.51
Compound (SMILES): O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: ADYZRQHNPQJLDQ-MFMCTBQISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.62, ALogP 4.45, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(c2ccc(N(C)C)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIKey: UWOPESMDJVURSS-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 462.53, ALogP 6.08, HBA 7, HBD 1, PSA 77.1, QED 0.32
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccco1
InChIKey: BIOYSHGCYYKKQU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.43, ALogP 3.42, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccccc1
InChIKey: FOAQREHMCKCECH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.78, ALogP 3.78, HBA 5, HBD 1, PSA 90.71, QED 0.33
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: XMLNZZPSRLRDKD-XFFZJAGNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.4, ALogP 2.91, HBA 4, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
InChIKey: ZCJPOPBZHLUFHF-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 4.24, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): CCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: UTXQHIDSYXQIGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.42, ALogP 2.91, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4ccco4)nn(CC(C)C)c3nc2c1
InChIKey: SRKJREUCTTVIAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.41, ALogP 4.39, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nn3c(Cc4ccccc4)nc4ccccc4c3=O)c1=O)CCCC2
InChIKey: LOTXDUWATXMTKQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.58, ALogP 3.77, HBA 7, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1
InChIKey: SVSODTYYOBUDHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.42, ALogP 4.34, HBA 4, HBD 2, PSA 49.84, QED 0.88
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: SSUYHCSWNAEDPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 5.06, HBA 6, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1ccccc1C(F)(F)F
InChIKey: LNQQIKJLUNIPGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.43, ALogP 5, HBA 4, HBD 1, PSA 41.9, QED 0.58
Compound (SMILES): CCN=C(S)NNC(=O)c1csc(C(C)C)c1
InChIKey: IVVUXLXQVBICOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.41, ALogP 2.41, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(/C=C1\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: HHQVEABLHVHPRA-RZTVDGLLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1
InChIKey: WDHQHGRQXAYJTA-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 449.89, ALogP 4.28, HBA 6, HBD 0, PSA 81.09, QED 0.41
Compound (SMILES): CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21
InChIKey: CEWFFVVYCPZCGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.51, ALogP 3.47, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): C=CCN1C(=O)[C@]2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-IRCUZVAFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): CN=C(S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIKey: WQYFEMCIGDLYPI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.24, ALogP 1.19, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): OCCSc1c(O)nc2ccccc2c1O
InChIKey: YKAYEPQKBSVVBC-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.28, ALogP 1.73, HBA 5, HBD 3, PSA 73.58, QED 0.71
Compound (SMILES): CCCN(CCC)C(=O)CSc1ncccc1C(=O)O
InChIKey: XLNVQDZZUQTIFJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.39, ALogP 2.52, HBA 4, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: KCGSIUAAEXGOFA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.45, ALogP 4.13, HBA 5, HBD 2, PSA 122.17, QED 0.31
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1.O=C(O)C(=O)O
InChIKey: HPXUDIALYYMYIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.44, ALogP 3.36, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N
InChIKey: WTJFDOIWADEVGX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.37, ALogP 2.2, HBA 8, HBD 1, PSA 95.92, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIKey: AUVBLTKMOCPDQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 354.41, ALogP 2.68, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c(Cl)c1
InChIKey: BCWXWDYQOJMTAM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.86, ALogP 3.37, HBA 7, HBD 2, PSA 105.29, QED 0.48
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)C1CC1
InChIKey: JTQRQEIOJGAXEW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.35, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2
InChIKey: NCCVFLQCHJJSCP-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 290.35, ALogP 1.4, HBA 6, HBD 3, PSA 122.93, QED 0.72
Compound (SMILES): CCCc1nc2oc3c(NCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: RDKZWGSDKLXNQE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIKey: IQAAOWVKPWLMQA-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 413.43, ALogP 4.36, HBA 5, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2cccs2)c1
InChIKey: JLISORSSNGOKHR-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 257.34, ALogP 0.96, HBA 5, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: GBHHCMPJPVPLSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 448.57, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N2O1
InChIKey: YSVKZGVYOAAPJA-KWCXCCSBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.29, ALogP 2.24, HBA 5, HBD 1, PSA 95.96, QED 0.81