lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2cccc(C(F)(F)F)c2)s1
InChIKey: HWXULOIATIKACA-XYOKQWHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.38, ALogP 5.98, HBA 5, HBD 0, PSA 58.68, QED 0.21
Compound (SMILES): Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1NC(=O)c1cccs1
InChIKey: CNQOXUFZGNKQCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.45, ALogP 3.62, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NC1CCC(C)CC1
InChIKey: KLUVMEPQOQZUAQ-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 290.36, ALogP 3.17, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1
InChIKey: KBTUFFYQUCWPRJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.79, ALogP 2.19, HBA 4, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AFKWOUUBJZYNNI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.66, ALogP 4.38, HBA 5, HBD 2, PSA 91.5, QED 0.27
Compound (SMILES): CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: LNBYALUCEVJGOK-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 405.45, ALogP 3.26, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)Nc1ccccc1F
InChIKey: FLLRMOSPXNNTQZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.53, ALogP 5.08, HBA 4, HBD 2, PSA 63.13, QED 0.36
Compound (SMILES): Cc1cc(C2=NN=C(NC3CCCCC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: PAFDDRLRSKCGIG-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 476.65, ALogP 4.62, HBA 8, HBD 1, PSA 68.61, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)NCC(C)C)c2)c1
InChIKey: IQIDDKKIBSGHIW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 3.33, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccco3)c(=O)c2c1C
InChIKey: BTURSIPNYJLZKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.53, ALogP 4.42, HBA 7, HBD 0, PSA 65.1, QED 0.48
Compound (SMILES): CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N
InChIKey: BRLGVXWTAMMWJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.42, ALogP 2.52, HBA 7, HBD 2, PSA 104.69, QED 0.63
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PQFLHSCSVLFDMQ-GZHINXLJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 577.63, ALogP 2.32, HBA 13, HBD 0, PSA 152.15, QED 0.17
Compound (SMILES): CC(C)N=C(S)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XJEVPSNUVRRYIP-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 360.53, ALogP 5.26, HBA 1, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): CCCCCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1CC
InChIKey: QEJXBEVZSVGWDV-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 448.54, ALogP 3.92, HBA 9, HBD 1, PSA 99.88, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCC2
InChIKey: WOVGLKAVGMZYJG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.53, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC1=C(C(=O)N(C)CCC#N)C2(CCCCC2)OC1=O
InChIKey: CVJXCFLZZXQUDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 1.93, HBA 4, HBD 0, PSA 70.4, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1
InChIKey: BODARHCUNWDNKY-JZJYNLBNSA-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 404.51, ALogP 3.81, HBA 4, HBD 1, PSA 61.46, QED 0.63
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2)c(C(C)(C)CC)c1.[Br-]
InChIKey: ONXJLICLQBGQAB-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.61, ALogP 6.52, HBA 1, HBD 0, PSA 13.11, QED 0.34
Compound (SMILES): Cc1cncn1CCc1nc2c3ccccc3nc(S)n2n1
InChIKey: PJUBTHHPHRZOSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.39, ALogP 2.31, HBA 7, HBD 1, PSA 60.9, QED 0.47
Compound (SMILES): CCCSc1nnc(-c2c[nH]c3ccccc23)n1CC
InChIKey: QDTPGVCDBBNWRG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: XHJJPQRLFFDDTQ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: HETVLTBVYUMISG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.42, ALogP 2.02, HBA 7, HBD 2, PSA 127.87, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIKey: STVFVQKZUZALNN-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 415.56, ALogP 2.43, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: KAGDBNLJVHYWND-FOWTUZBSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.5, ALogP 2.01, HBA 8, HBD 1, PSA 130.63, QED 0.45
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1cccnc1)CC2
InChIKey: FMKIQGACNGIZOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 3.63, HBA 5, HBD 0, PSA 57.22, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1
InChIKey: AKXAWMAZIOAIEM-WYMLVPIESA-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 433.46, ALogP 4.69, HBA 6, HBD 1, PSA 83.09, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)Nc3cccc(F)c3)oc3ccccc23)cc1
InChIKey: RYHTWWHVYMORFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 5.86, HBA 4, HBD 2, PSA 80.57, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NCc2cccnc2)cc(C(C)(C)C)c1O
InChIKey: CCULMQASDWFGDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.52, ALogP 4.63, HBA 3, HBD 2, PSA 62.22, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cccs3)NC2=S)cc1
InChIKey: OVQGUZGGWJZSBV-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.41, ALogP 3.02, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Br)c1
InChIKey: IJMNDTSCUAZHRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.62, ALogP 5.05, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIKey: RIPDRDXHBVDPEQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.02, ALogP 4, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCCC3)nc(C)nc21
InChIKey: ZNEFZZROCYCIKP-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 382.49, ALogP 3.86, HBA 6, HBD 1, PSA 58.87, QED 0.67
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: HQGKRIBASAVMED-AMGIVPHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.54, ALogP 4.3, HBA 5, HBD 3, PSA 96.47, QED 0.36
Compound (SMILES): CC(O)(CS(=O)(=O)Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VSUASVDCRILGPI-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 401.41, ALogP 3.01, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIKey: SLFHWWOYTNVNHQ-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 353.38, ALogP 1.37, HBA 5, HBD 0, PSA 74.07, QED 0.78
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: SXKBDTPTTWBEJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.25, ALogP 1.38, HBA 4, HBD 0, PSA 72.68, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccccc3OC)on2)cc1OC
InChIKey: KQMPSCCQNLSKJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 3.34, HBA 6, HBD 1, PSA 82.82, QED 0.64
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)c(-c3ccccc3)c[n+]12.[Br-]
InChIKey: SUQLOBMRNSWQEN-UHFFFAOYSA-M
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 296.39, ALogP 5.07, HBA 0, HBD 0, PSA 4.1, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)nc1n2CCOC1
InChIKey: SARYBVOEOFJWJG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 2.54, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: JAQZQUGZAJPTNX-MORHTPAJSA-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 436.85, ALogP 3.24, HBA 6, HBD 0, PSA 77.43, QED 0.68
Compound (SMILES): O=C(NCC(O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIKey: LGECTZDEGZPTIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.33, ALogP 2.16, HBA 5, HBD 3, PSA 113.73, QED 0.53
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C
InChIKey: ZOSZTFNAIQKMKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.47, ALogP 3.41, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): CCN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3C(F)(F)F)C2C1
InChIKey: RVFTYZUZLXPIGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.4, ALogP 3.45, HBA 5, HBD 1, PSA 100.63, QED 0.82
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(O)c4c(-c5ccccc5)csc4n3)CC2)c1
InChIKey: VGSZCKXUYIVBAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.55, ALogP 4.39, HBA 7, HBD 1, PSA 61.72, QED 0.5
Compound (SMILES): CCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21
InChIKey: GBVFJZSKHGKJDN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.37, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)CCc1c(C)nn(-c2ccc(N3CCCC3)nn2)c1C
InChIKey: HXKPCJBBHHZDMT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.54, ALogP 3.14, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): FC(F)(F)c1nc(-c2ccncc2)ncc1-c1nnnn1-c1ccccc1
InChIKey: OMILQNRGKGLRKC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 369.31, ALogP 3.2, HBA 7, HBD 0, PSA 82.27, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccs2)cc1
InChIKey: NCLDZXLYVRGXHU-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 361.43, ALogP 3.82, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1OC
InChIKey: DKONDWKMQBULON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.56, ALogP 2.3, HBA 9, HBD 2, PSA 119.94, QED 0.36
Compound (SMILES): Cc1cccn2c(CN(C)CCC3CCCCO3)c(C(=O)N3CCCCC3)nc12
InChIKey: AVGZYMRKNDVLQF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.55, ALogP 3.66, HBA 5, HBD 0, PSA 50.08, QED 0.75
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIKey: QMONODGLYWIECW-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 359.42, ALogP 3.18, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc3ccccc3o2)c1
InChIKey: SLGHRQPTXKTMMW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 15477 nM (pChEMBL 4.809999942779541)
Descriptors: MW 373.39, ALogP 2.38, HBA 6, HBD 1, PSA 102.68, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1
InChIKey: QUKXYMAZRNWVIN-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 495.53, ALogP 3.45, HBA 8, HBD 1, PSA 114.48, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: HFPPLRQCZRZDQZ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.5, ALogP 3.71, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIKey: HSLZLFXBKPAEDP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.54, ALogP 3.45, HBA 7, HBD 2, PSA 113.8, QED 0.42
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1
InChIKey: AADORYZVGJDNSZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.42, ALogP 2.76, HBA 9, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: IWPFDLNJPIKXDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 2.73, HBA 4, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: VGPFVURQZKCIPJ-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 341.37, ALogP 2.61, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIKey: IGYXCTGHILDOMQ-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 357.39, ALogP 2.08, HBA 7, HBD 0, PSA 89.46, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIKey: JRYBFEGKVUDFPO-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 382.42, ALogP 2.1, HBA 8, HBD 0, PSA 85.61, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2
InChIKey: OYXQLQFFMILYGV-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 543.57, ALogP 4.59, HBA 8, HBD 0, PSA 96.67, QED 0.31
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(C(=O)NCC2CCCO2)c1
InChIKey: SJOFFSGLQIVAFL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.4, ALogP 1.5, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC1CCN(c2nnc(N)s2)CC1
InChIKey: PFDMUJUXOAJIRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 198.29, ALogP 1.36, HBA 5, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(Cl)cc3)oc1C)C(=O)C1CCCN21
InChIKey: DTVZOEZNWYVZPB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.91, ALogP 4.61, HBA 6, HBD 0, PSA 75.88, QED 0.54
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIKey: PCKOPUQMMITXDM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.49, ALogP 3.21, HBA 6, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1
InChIKey: FKZQJPNVSWBUCP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.88, ALogP 3.52, HBA 4, HBD 0, PSA 67.59, QED 0.76
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N(C)c2cc(Cl)ccc2C)c2ccccc21
InChIKey: NHZAVWGCJSCRPJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.86, ALogP 4.03, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: BFZPGSBDGFXYRA-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 356.52, ALogP 5.42, HBA 4, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(F)ccc21
InChIKey: YYVXZQHBBBKDRV-SHHOIMCASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.57, ALogP 4.26, HBA 5, HBD 0, PSA 71.74, QED 0.44
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1
InChIKey: IJTFXBUILKEXEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 4.28, HBA 6, HBD 1, PSA 54.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1
InChIKey: WKSWVDUNLIHLIW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: BNCGKTRZEQLJTC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)C(C)C)cc3n2)cc1
InChIKey: MGSSAGPOFCPNIL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.36, ALogP 3.32, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
InChIKey: GJNXWZJCYZIBQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.59, ALogP 4.59, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCCCC1
InChIKey: SQHWEFMUJHRRBR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.39, ALogP 2.84, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CCn1c(O)cc(=O)nc1SCC(=O)N1CCOCC1
InChIKey: FZLSPBYRPICOMF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.35, ALogP -0.08, HBA 7, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)cc1
InChIKey: XMSCIWISTJCXHR-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 416.55, ALogP 4.72, HBA 4, HBD 1, PSA 53.92, QED 0.49
Compound (SMILES): O=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIKey: FCICWTXGPVBTKU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.37, ALogP 2.7, HBA 5, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): Fc1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1
InChIKey: KIRJGAMLMFQPIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.28, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIKey: BSQTWLSIVNPZSP-HKWRFOASSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.51, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1OC
InChIKey: PABGETRQFYJAPM-HMAPJEAMSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 424.53, ALogP 6.56, HBA 5, HBD 0, PSA 55.14, QED 0.33
Compound (SMILES): COc1ccc(-c2nnc(N)s2)cc1
InChIKey: UJBCFMCQLVRXBQ-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 207.26, ALogP 1.8, HBA 5, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): Cc1cccc(-n2c(-c3ccccc3)cnc2S)c1C
InChIKey: HOFQUIGUGVWJFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.4, ALogP 4.44, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CC1CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1
InChIKey: UBMQUKPOVZTBAS-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 391.47, ALogP 2.98, HBA 8, HBD 0, PSA 82.56, QED 0.45
Compound (SMILES): C=CCN=C(S)N1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1
InChIKey: RELABGYBHQSLNE-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 402.48, ALogP 1.1, HBA 7, HBD 2, PSA 103.92, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: QRUMTYUYUPYPNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.37, ALogP 4.23, HBA 5, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12
InChIKey: QYIKDWBZNBAFMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.03, ALogP 5.32, HBA 8, HBD 1, PSA 70.04, QED 0.34
Compound (SMILES): CN(C)c1nc(O)c(C#N)c2c1CCN2Cc1ccccc1
InChIKey: GNHCWPDUQPKJES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 1, PSA 63.39, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1
InChIKey: OGLCCVPBDJRLHY-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 366.37, ALogP 4.22, HBA 6, HBD 2, PSA 89.74, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QXAWBTFJHOLOBH-MDWZMJQESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 324.4, ALogP 1.76, HBA 4, HBD 0, PSA 66.92, QED 0.85
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1
InChIKey: VHOUXFKFWWZCSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(C)cc2C)cc(OC)c1OC
InChIKey: BFDSWZDVSDOZHK-YRNVUSSQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.96, ALogP 5.85, HBA 6, HBD 0, PSA 62.58, QED 0.35
Compound (SMILES): Br.C=CCN1C(c2ccc(OCC)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: XYHLAEYJCOVFGO-IMPZXOFZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.55, ALogP 4.83, HBA 7, HBD 0, PSA 66.97, QED 0.49