lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccncc1)OCc1ccccc1
InChIKey: BYXMESOVSKFXEB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.25, ALogP 2.83, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCSC1=NC(=O)/C(=C2/C=Cc3ccccc3N2CC)S1
InChIKey: JGBTUCRGHJMNFX-BUHFOSPRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.45, ALogP 4.13, HBA 4, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: RVIXSTOCZOWLHO-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 340.36, ALogP 1.38, HBA 7, HBD 0, PSA 98.82, QED 0.82
Compound (SMILES): CC(N=C(S)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: NPDAWMNNMAFEEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.48, ALogP 3.86, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: SIYIYCIGFPLCEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.6, ALogP 2.69, HBA 8, HBD 0, PSA 90.09, QED 0.43
Compound (SMILES): O=C(/C(=C/c1cccnc1)n1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: GVTJUSROWZXILI-PXNMLYILSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.2, ALogP 4.47, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): C#CCOc1ccccc1/C=C1/C(=O)ON=C1C
InChIKey: WKKVRAPLZMFBJG-FMIVXFBMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 2.01, HBA 4, HBD 0, PSA 47.89, QED 0.46
Compound (SMILES): Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C
InChIKey: HHXVQXRNVKSRRO-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 298.35, ALogP 1.89, HBA 4, HBD 4, PSA 82.26, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1OC
InChIKey: QGBYWUKEABDSBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.42, ALogP 3.09, HBA 5, HBD 3, PSA 97.92, QED 0.56
Compound (SMILES): CC(C)SCC(=O)Nc1ncc2c(n1)-c1ccccc1CC2
InChIKey: FOQBPBYBUJWXRK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.43, ALogP 3.32, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VFIHOQZGGIWIMD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.38, ALogP 2.77, HBA 5, HBD 2, PSA 73.58, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)NC(C)(c5ccc(OC(F)F)cc5)C4=O)cc3)sc2c1
InChIKey: HBZXRVWTDLMGPZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 5.28, HBA 6, HBD 2, PSA 100.63, QED 0.31
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: JAYRSTAKUBMOLX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.29, ALogP 3.26, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)c(C)c2)c(C)c1
InChIKey: UXAUDMJXECZSPG-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 347.44, ALogP 2.94, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1nn(C)c(Cl)c1NC(=O)OCc1ccc(F)cc1
InChIKey: HSUBLTBEATZGRC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.72, ALogP 3.27, HBA 4, HBD 1, PSA 56.15, QED 0.95
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Br)o1
InChIKey: OFYCCKWLPXDCDJ-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 385.28, ALogP 2.91, HBA 5, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): CCOP(=S)(OCC)c1ccc(N(C)C)cc1
InChIKey: WCECKQKDMSGZFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.34, ALogP 2.76, HBA 4, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)cc1
InChIKey: ZHDUETSVHPQFSE-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 414.46, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2C)no1
InChIKey: WHAUOJQMNBMFHF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 230.27, ALogP 2.47, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1
InChIKey: JKHDMRUTQIMQCP-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 281.32, ALogP 3.32, HBA 4, HBD 1, PSA 75.01, QED 0.94
Compound (SMILES): CC(=O)N1CCN=C1SCc1ccc(F)cc1
InChIKey: LADXNUMEZZVNNG-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 252.31, ALogP 2.28, HBA 3, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(F)cc3)nc2SCC(=O)NCc2ccco2)cc1OC
InChIKey: CMZOBFXRRRRFTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.52, ALogP 4.9, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): COc1ccc(C(=O)n2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: FDVMFTDCISRZTK-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 318.33, ALogP 3.99, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC1CCCCN1CCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: FKSRXOUJSKNUNR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.42, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: ODERBZFANUDJQA-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 215.28, ALogP 2.87, HBA 3, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Br)cc2F)c2ccccc2N1
InChIKey: UCSPQCMTKBJZHD-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 379.19, ALogP 2.95, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): C(#CCN1CCCC1)CC(c1ccccc1)c1ccccc1.Cl
InChIKey: UNOOMCMUDIRMMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.42, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIKey: KBVLOANCRVKJQV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.33, ALogP 2.77, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(C)(C)n1nnnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: DAQGZPWYNLADRK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 401.46, ALogP 0.84, HBA 10, HBD 2, PSA 146.5, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1
InChIKey: LYHFWNOSNDUPBI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.54, ALogP 1.43, HBA 7, HBD 1, PSA 122.05, QED 0.73
Compound (SMILES): Fc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: OCWKIEOYSWZDLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.44, ALogP 3.46, HBA 8, HBD 0, PSA 77.55, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc1
InChIKey: POTIPWUYFJZSER-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 507.5, ALogP 4.07, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2
InChIKey: KZJUVEPDMFXBJC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.88, ALogP 4.19, HBA 6, HBD 1, PSA 80.91, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1
InChIKey: YCTYJDCBCMAABL-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 326.36, ALogP 1.92, HBA 6, HBD 1, PSA 105.38, QED 0.92
Compound (SMILES): COC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1
InChIKey: MIBSXHGMZNGFAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 2.27, HBA 5, HBD 0, PSA 69.67, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: PBKQYQYZCPGQLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.19, ALogP 4.21, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIKey: AUMOOVYEYANOKX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.64, ALogP 4.97, HBA 7, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): Cn1c(NCc2ccccc2O)nc2ccccc21
InChIKey: JMFPCHVLTFQTHZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)c(OC)c1
InChIKey: GALXMHNCUFRQJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.51, ALogP 3.51, HBA 7, HBD 2, PSA 94.58, QED 0.57
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KLWPKSCEGXMSPC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 458.95, ALogP 2.15, HBA 7, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: HGDJOQHOGBFBLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.45, ALogP 3, HBA 7, HBD 1, PSA 118.54, QED 0.61
Compound (SMILES): CC1CCCC(C)N1CC(O)COc1ccc(Cl)cc1
InChIKey: VBRPHTQWMPRTIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 297.83, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
InChIKey: PQDLRMDJYZIBPF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.43, ALogP 3.83, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc(F)cc1
InChIKey: CNBHCHPORUFEKS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.12, ALogP 2.88, HBA 5, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCCCC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3
InChIKey: XNJVUROAEYBHLY-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 312.37, ALogP 3.01, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: IJKCLFGVWBJLKP-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 311.33, ALogP 2.64, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: CCIUKSDSELGFMH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.3, ALogP 3.81, HBA 4, HBD 1, PSA 59.15, QED 0.72
Compound (SMILES): COC(=O)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccn1
InChIKey: XXHFUPNFSGKQKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.31, ALogP 2.11, HBA 8, HBD 0, PSA 145.78, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12
InChIKey: RMLJAQSENLLFPC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: AQWYIXYGJTWAGV-LFYBBSHMSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 425.9, ALogP 4.71, HBA 4, HBD 3, PSA 83.37, QED 0.41
Compound (SMILES): Cc1nnc(SCc2cccc(Oc3ccccc3)c2)n1N
InChIKey: QRJVBBHXNTUNLE-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 312.4, ALogP 3.38, HBA 6, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): CC(Cc1cccs1)NCc1ccccc1
InChIKey: PBBCYWGSIIIWGF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 231.36, ALogP 3.47, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2)o1
InChIKey: TZZKTURKDLWLQM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.27, ALogP 3.71, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1
InChIKey: CDPVROBPPGANNF-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 381.46, ALogP 3.12, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: APHWRVSVSHOGEV-XLWGHNRJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.87, ALogP 4.35, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1cccs1
InChIKey: WZNVRQOYBMQWKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.51, ALogP 4.53, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc1c23
InChIKey: LMEPEQFPQPJQPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 3.42, HBA 6, HBD 1, PSA 93.41, QED 0.49
Compound (SMILES): CCCN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: KBNTTZWNTANRGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.45, ALogP 2.97, HBA 6, HBD 0, PSA 71.7, QED 0.65
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1ccccc1Cl
InChIKey: CQAVBDRHVSQEJF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.83, ALogP 3.86, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCCN(S(=O)(=O)C(C)C)C2)c(C)c1
InChIKey: XRTOYWLSPUNFHS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.46, ALogP 2.64, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: ZJMPTWYZGQUVED-GHPJVDHGSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.73, ALogP 5.07, HBA 5, HBD 1, PSA 57.17, QED 0.45
Compound (SMILES): CCOC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: DANDKXHCQIMLQD-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 246.31, ALogP 2.73, HBA 3, HBD 1, PSA 43.26, QED 0.9
Compound (SMILES): CC(O)c1c(-c2ccccc2)nn(C)c1Cl
InChIKey: SNLHRUDQRHIDBN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.7, ALogP 2.79, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1
InChIKey: CTSIZGIRCMHWOH-RCCKNPSSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.46, ALogP 4.81, HBA 3, HBD 2, PSA 82.27, QED 0.37
Compound (SMILES): CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: OHINHWQDFHOSJR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.38, ALogP 1.79, HBA 6, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIKey: RFLLZKWOTFVTNQ-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 394.88, ALogP 2.07, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): CCc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: MIFVHNNAIDORDI-JLJGJNDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.86, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC
InChIKey: HXZLPWRTIGTCLO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.79, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3ncccc23)C1
InChIKey: BMXFXPBMISVUEZ-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 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CC(Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1
InChIKey: UJQDJEZBFKQZTR-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 323.34, ALogP 4.88, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1Cc1ccccn1
InChIKey: FTKVVUFPZAEASE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.3, ALogP 2.69, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: MFOMRYYHQRAALX-HNNXBMFYSA-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 446.53, ALogP 1.79, HBA 6, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCCn2cnc3ccccc3c2=O)cc1
InChIKey: BBLSDNCQBAABFZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 2.82, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1CC[N+](=O)[O-]
InChIKey: ZYPWPBOAEPMVPE-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 270.29, ALogP 2.76, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)C(NC(=O)C1CCCCC1)C(C)C
InChIKey: WKIILLQGNXRLEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.47, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: NECSOLNWRBGVFQ-VMPITWQZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 3.07, HBA 4, HBD 0, PSA 66.69, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)O)o1
InChIKey: WZNUTYXPWKUFMM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 0.36, HBA 4, HBD 2, PSA 82.78, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)NC(=O)NC(C)(C)C
InChIKey: LDJBUXMCKYOGLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.38, ALogP 2.06, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): COCCCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1
InChIKey: HWVBSLDCXRLTKK-WYMLVPIESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 2.01, HBA 5, HBD 2, PSA 72.36, QED 0.57
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: ILNVVIJGPYGPJG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): COCCCNC(=O)CCc1nc(-c2ccccc2Cl)no1
InChIKey: XXIINNKOGHYCMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.78, ALogP 2.48, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1N/C=C1/C(=O)N(c2nccs2)C(=O)c2ccccc21
InChIKey: ARDSUFCKMMCFOU-RVDMUPIBSA-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 391.41, ALogP 3.48, HBA 6, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): CN(C)c1cc(-c2ccc(Cl)cc2Cl)oc(=O)c1Cl
InChIKey: QYYYBVBBCSVOOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.59, ALogP 4.33, HBA 3, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1
InChIKey: RHFRWIJUHRWFQF-UVTDQMKNSA-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 393.52, ALogP 2.43, HBA 6, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): CC(C)CC(=O)Nc1cccc(NC(=O)CC(C)C)n1
InChIKey: WZNZWYULBRTMJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.37, ALogP 3.05, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)Cc3nccn3C)no2)c2ccccc12
InChIKey: BQSYKVARCRDSEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.44, ALogP 3.42, HBA 7, HBD 0, PSA 82.62, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RDBGRPXIQXRPBJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.28, ALogP 4.62, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC1CCCCC1
InChIKey: YALDNWAYWVJPAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: FRHSRBZOZFJKHM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 46019.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 338.44, ALogP 3.03, HBA 5, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(N4CCCCC4)cc3)ccc12
InChIKey: CCEFTCMNTFZCHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO
InChIKey: FRBHMIDEEQJRCM-ZSOIEALJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.36, ALogP 2.42, HBA 5, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cl.N=c1ccn(Cc2cccc(Cl)c2)cc1
InChIKey: KSTYBZSIRSTAHC-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 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8