lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NC2CCCCC2)o1
InChIKey: UWKBSEXTYOTSEK-VAWYXSNFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.4, ALogP 4.47, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DIRDUHJSLICCPD-OOOSNSGVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 610.66, ALogP 4.29, HBA 9, HBD 1, PSA 110.91, QED 0.31
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)n(Cc4ccccc4)c3nc12
InChIKey: SWTQYMJBQVWFPQ-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 445.52, ALogP 2.07, HBA 7, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): O=C1C2C3C=CC(C2C(=O)N1c1cccc(O)c1)C1C2C(=O)N(c4cccc(O)c4)C(=O)C2C31
InChIKey: QFYHQOVFUCVDIL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9493.23 nM (pChEMBL 5.019999980926514)
Descriptors: MW 456.45, ALogP 2.07, HBA 6, HBD 2, PSA 115.22, QED 0.53
Compound (SMILES): CCc1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIKey: RJWVFJFBDGXFOS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.36, ALogP 4.28, HBA 3, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: YPCWIPXWFXZUIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.51, ALogP 4.11, HBA 8, HBD 1, PSA 107.48, QED 0.3
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCc4ccccc43)ccc12
InChIKey: RJDJSUBSVZFXDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 2.6, HBA 4, HBD 0, PSA 51.54, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: XNYMPHBZSUCWTP-KNTRCKAVSA-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 447.49, ALogP 6.2, HBA 3, HBD 2, PSA 83.47, QED 0.26
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: BQFSDRTVPIZZRB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.91, ALogP 3.37, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): COc1cc(NC(=O)CSc2nccc(C)n2)c(C(=O)O)cc1OC
InChIKey: FSMFQZAADUATJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 2.23, HBA 7, HBD 2, PSA 110.64, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1
InChIKey: MOTQCGSEDIZAMD-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 581.62, ALogP 3.39, HBA 8, HBD 0, PSA 114.81, QED 0.37
Compound (SMILES): O=C(NCc1ccco1)C1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: OOHQIDCESBLDCO-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.38, ALogP 2.95, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIKey: SBEYBASCBZDENP-VYRBHSGPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 2.59, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(O)c3ccccc23)ccc1C
InChIKey: LDNHPKZGVPFPFH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.44, ALogP 2.15, HBA 7, HBD 2, PSA 118.48, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccncc2)c(OC)c1
InChIKey: TYDWRBYTYNJEPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 2.74, HBA 4, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): COc1cccc(CN2CCN(Cc3cccc4c3OCO4)CC2CCO)c1
InChIKey: HUZQVYYNROYOQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.48, ALogP 2.49, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1F
InChIKey: OATKZNWWTABKCB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.35, ALogP 4.68, HBA 5, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CCOc2ccccc2)c(OC)c1
InChIKey: NYRDMJMLHLFXFT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCC4C)C3=O)c2C)no1
InChIKey: MYPUQEMJBLHGQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.46, ALogP 3.07, HBA 6, HBD 1, PSA 97.44, QED 0.63
Compound (SMILES): CCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccc(C)c(C)c1
InChIKey: ZPABHRGXKQWKFN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.48, ALogP 3.85, HBA 4, HBD 1, PSA 67.23, QED 0.89
Compound (SMILES): CCOc1sc2nc(C)n(CC(=O)Nc3cccc(C)c3)c(=O)c2c1C
InChIKey: LMZGBPVBNMYFDA-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 371.46, ALogP 3.42, HBA 6, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1F
InChIKey: MMGBIIJCMOTWSH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.3, ALogP 1.63, HBA 4, HBD 2, PSA 102.4, QED 0.89
Compound (SMILES): Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1
InChIKey: NLQTXXABBLRXIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.52, ALogP 2.76, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Fc1cccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIKey: STCCDCUMFNHFPQ-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 340.38, ALogP 4.3, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2ccccc2s1
InChIKey: KFENFWCEUFKFQI-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 340.47, ALogP 4.37, HBA 4, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1F
InChIKey: PCCFCGUEHHGMPA-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 324.31, ALogP 4.66, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCN(CC)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC
InChIKey: JHYCBXYRZDTJKL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 447.53, ALogP 3.83, HBA 7, HBD 1, PSA 86.69, QED 0.56
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIKey: GFFFSSXPQGJZQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.96, ALogP 3.3, HBA 7, HBD 1, PSA 97.56, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1
InChIKey: OKOQUQHKHMEVRW-KPKJPENVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 408.53, ALogP 2.88, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1
InChIKey: QHLKAYNUUBGSOE-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 434.47, ALogP 1.44, HBA 8, HBD 3, PSA 149.79, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cn(C)nc1C
InChIKey: FBPXSSNLTNTWON-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.36, ALogP 1.85, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): CCN(CC)C(=O)Cn1ccc(NC(C)=O)nc1=O
InChIKey: HOZGMZJNFIMUSH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 0.07, HBA 5, HBD 1, PSA 84.3, QED 0.82
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: HTUJEZFPVXOOAR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.21, ALogP 2.97, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): Cc1ccc(C)c(CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c1
InChIKey: SLKIYRFGFZFUEC-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 378.54, ALogP 5.17, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): NC(=O)CC1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Br)cc1
InChIKey: VEQUOKTYKCTRCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.31, ALogP 1.97, HBA 4, HBD 2, PSA 95.74, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: HWGUMZACQGCCJV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 2.54, HBA 7, HBD 0, PSA 80.98, QED 0.49
Compound (SMILES): Cc1ccc(C)c(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCC2)c1
InChIKey: IGWBVVDVDWVXTO-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 527.64, ALogP 3.2, HBA 6, HBD 2, PSA 120.03, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIKey: OBDKSMLDVUMHRJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.48, ALogP 2.24, HBA 6, HBD 1, PSA 97.71, QED 0.74
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: GYQBKAVCZFZJIS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.47, ALogP 3.87, HBA 5, HBD 1, PSA 96.69, QED 0.48
Compound (SMILES): Cn1c(C(C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21
InChIKey: BCLZKFVTBSVMKN-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 339.4, ALogP 4.15, HBA 4, HBD 0, PSA 58.68, QED 0.56
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: ZUVKFPDNZSILJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 4.51, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): COc1ccccc1C(C#N)N1N=C(C)CC1(C)C
InChIKey: WKJVFQJERHONSB-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 257.34, ALogP 3.12, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3nc4ccccc4n3C)C2=O)cc1
InChIKey: MIKXVEHAXPENMN-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 333.39, ALogP 3, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1
InChIKey: YOPTWRNUJDBNNF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 1.64, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CC(C)SCCCCOc1ccc2ccccc2c1
InChIKey: HVIUVODRANSTIS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.43, ALogP 5.14, HBA 2, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)CC1
InChIKey: YVOGUFZWAXZRBU-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 502.03, ALogP 2.94, HBA 6, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(C(=O)Nc3c(C)cc(C)cc3C)C(=N)C(C(=O)Nc3ccc(OC(F)(F)F)cc3)S2)cc1
InChIKey: ANUAXORUYGTSSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 568.62, ALogP 6.85, HBA 6, HBD 4, PSA 103.31, QED 0.25
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: AKZUZVJAAAONKG-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 382.63, ALogP 5.26, HBA 4, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CC1CCN(c2ccc(-c3ccc(NC(=O)C(F)(F)F)cc3)nn2)CC1
InChIKey: JCHMROOYYIHQCQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.37, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC(C)C)c1C
InChIKey: CYPQAWYZUAZTIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.48, ALogP 3.73, HBA 10, HBD 1, PSA 124.78, QED 0.51
Compound (SMILES): CC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12
InChIKey: BQNHIUFRNDICQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.23, ALogP 0.52, HBA 5, HBD 0, PSA 76.04, QED 0.72
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KTPSKHJLDGYFCP-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 418.5, ALogP 1.77, HBA 5, HBD 1, PSA 74.65, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: MHRUFTWIHQJUFN-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 293.71, ALogP 2.49, HBA 4, HBD 2, PSA 84.08, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: YVHYOAVCZAADHI-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 316.36, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIKey: XJDFQYZWBCUTAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.79, ALogP 3.33, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1
InChIKey: QDZKXVBDPTVEJQ-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 373.43, ALogP 3.23, HBA 5, HBD 1, PSA 89.52, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)C(Br)C(Br)c1ccccc1
InChIKey: IQEGGKBPMHGYIP-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 390.1, ALogP 3.98, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1sc(C(=O)Nc2ccc3ccccc3c2)cc1CC(=O)O
InChIKey: VYXMAWNVLKCEAC-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 325.39, ALogP 4.09, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1
InChIKey: XAGRNLZTRWUYSN-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 303.34, ALogP 3.16, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COC(=O)Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIKey: QQUCIZVVXUOTQJ-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 302.72, ALogP 2.21, HBA 5, HBD 0, PSA 72.09, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)CC1
InChIKey: UCECRYHBDBVQJK-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 440.53, ALogP 3.42, HBA 8, HBD 0, PSA 90.46, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccsc1
InChIKey: MCAIKLLCSPREDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.34, ALogP 2.39, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: STRIBORQTQQOGQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.29, ALogP 3.41, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: PGCBGSFCWKCPII-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.43, ALogP 4.25, HBA 4, HBD 0, PSA 53.76, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCC2CC2)cc1
InChIKey: LRQSYZPHQBIIJS-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 264.35, ALogP 2.58, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccccc3)cc12
InChIKey: TYMJFQXPLDSDOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.48, ALogP 4.92, HBA 7, HBD 0, PSA 103.12, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MOILRQCOJTVQJR-JVUNTEAGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 641.77, ALogP 5.97, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n1
InChIKey: CZFJDFXSANIESH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.09, ALogP 2.55, HBA 7, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): COc1ccc(OCCCC(=O)ON=C(N)c2ccccc2C)cc1
InChIKey: ZHMYVKWATSGPIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 3.03, HBA 5, HBD 1, PSA 83.14, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1OC
InChIKey: KGSJNUIJVWTTRZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 449.35, ALogP 2.79, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: IRAISASWLZJKLO-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 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(Nc2nc(Cl)nc(Nc3ccc(NC(=O)CC)cc3)n2)cc1
InChIKey: ZPLMHAMMXZJAII-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.91, ALogP 4.71, HBA 7, HBD 4, PSA 120.93, QED 0.4
Compound (SMILES): O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RXISKXLDEJHVKE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 1.24, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)CC1
InChIKey: ICSIFPVCXXTXRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.53, ALogP 1.06, HBA 9, HBD 0, PSA 94.6, QED 0.57
Compound (SMILES): CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(C)=O
InChIKey: IZPQIMMTIXFSLD-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 288.3, ALogP 2.93, HBA 5, HBD 0, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O
InChIKey: JYVDDJSPHBNRAW-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 344.41, ALogP 2.9, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): C/C=C1/NN(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1CCOc1ccccc1
InChIKey: YQHHLVOMCKOJLT-LCHOGURTSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.02, ALogP 4.03, HBA 5, HBD 1, PSA 51.29, QED 0.6
Compound (SMILES): CC(C)OC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC(C)C)C1
InChIKey: JGDHLABWPXUUAU-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 340.4, ALogP 1.25, HBA 7, HBD 1, PSA 98.93, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCCCCC1)C(=O)CO2
InChIKey: PZZUWPOZGLECBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.37, ALogP 2.12, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)ccc1Br
InChIKey: FDFRWERXSFLOMF-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 540.44, ALogP 5.31, HBA 6, HBD 0, PSA 89.46, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1nsc2ccccc12
InChIKey: JJORKYXCVMPVII-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: AKHDGUOEAJAMRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.38, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: AJLMNJHLVMOGTC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.54, ALogP 2.99, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QMSATIKBLGPXRH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 348.34, ALogP 1.81, HBA 7, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O
InChIKey: RPBZKFIMXQVIPI-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 393.47, ALogP 2.56, HBA 6, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): CC(Nc1cccc(F)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DZXIWCUSUAMRRL-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 337.38, ALogP 1.91, HBA 4, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCCC2)CC1
InChIKey: BVRZANYWHFSJFP-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 328.46, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(CNC(=O)C2CC2c2ccccc2)cc1
InChIKey: QSIVRVSNLQVXQT-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 265.36, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.9