lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: SHSRRVOFKKUTQO-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 453.93, ALogP 2.39, HBA 8, HBD 2, PSA 127.07, QED 0.39
Compound (SMILES): CCCC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1S(=O)(=O)c1ccc(C)cc1
InChIKey: ATARFXKSCIXOAU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 486.59, ALogP 3.55, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): O=C(COc1ccccc1F)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: GBXOHUASILVULM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.44, ALogP 3.14, HBA 9, HBD 0, PSA 82.79, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1SC(CC(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: PAWPLFBQUFBSFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 5.72, HBA 4, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccco3)o2)c(C)c1
InChIKey: BNTDFUXHSVGQBS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.29, ALogP 3.2, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): COCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: GYFBTILAOXWSBL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.42, ALogP 2.56, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)OCCN(C)C)c2ccccc2)cc1.Cl
InChIKey: DSNYYUYABLGBLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.93, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CN(N)C(S)=Nc1ccc(Cl)cc1
InChIKey: VRLOSSDSQXUQET-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.71, ALogP 2.06, HBA 2, HBD 2, PSA 41.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)OC(C)C)cc1
InChIKey: CBGPYPHIFVEQTQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 209.25, ALogP 2.65, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1
InChIKey: XGKNYGMRWBZRGZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.26, ALogP 2.29, HBA 3, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CCCC(C)C2)c1O
InChIKey: IZHHXDOFPJSZLO-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 417.51, ALogP 4.84, HBA 5, HBD 2, PSA 82.36, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2Cl)n1
InChIKey: XDCHNQLTNPMICR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.86, ALogP 3.64, HBA 6, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)c1C
InChIKey: KFSSVZYHTLWTCI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.43, ALogP 3.91, HBA 7, HBD 1, PSA 107.83, QED 0.46
Compound (SMILES): N#CCCCSc1nnnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JUCAOLXIGSOHHA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.31, ALogP 4.1, HBA 6, HBD 0, PSA 67.39, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCN(c3ccc(F)cc3)CC1)OCO2
InChIKey: MWRNAKIGGNBHDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.36, ALogP 2.78, HBA 6, HBD 0, PSA 68.08, QED 0.62
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CWRLJXYHSQAXQG-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 413.61, ALogP 3.62, HBA 4, HBD 2, PSA 71, QED 0.44
Compound (SMILES): CCn1c(S)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HMOVMLOEUGBELM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.46, ALogP 2.04, HBA 6, HBD 1, PSA 68.09, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2cccs2)cc1
InChIKey: LGHRLRSRBFTNRZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.36, ALogP 1.15, HBA 5, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1ccc2ccccc2c1CNCc1ccccn1.Cl
InChIKey: UNBJMGNAWZBXST-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.36, ALogP 3.53, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1cccc(N/C(SC)=C(/C#N)C(=O)NCc2cccs2)c1
InChIKey: YJMLNDTWTLBVOO-BMRADRMJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.48, ALogP 3.58, HBA 6, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1
InChIKey: GWDVDVHZMNSFIM-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5522 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.34, ALogP 3.1, HBA 5, HBD 3, PSA 105.76, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2cccc3cccnc23)c1
InChIKey: QUXRGLZOALROBT-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 12044 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.51, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1
InChIKey: CBLGFSPOPYUCAM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.34, ALogP 2.15, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(C)(C)C)c2n1
InChIKey: ZRBODVZBQKVODC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.24, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nccs3)C2=O)c1
InChIKey: XZNQMDPBZHOJNQ-XYOKQWHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.5, ALogP 2.99, HBA 7, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1
InChIKey: MTSHUTAIMUKGMN-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 310.42, ALogP 4.49, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: NWXADOSEPZMACW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.36, ALogP 2.84, HBA 5, HBD 1, PSA 81.86, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: ARQBQRKPUZWLHL-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 424.52, ALogP 1.62, HBA 6, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1
InChIKey: ONOOOTBDBCFULU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.27, ALogP 2.37, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): COC(=O)c1cccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)c1
InChIKey: NSAQWJZAJWMDCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.42, ALogP 2.53, HBA 5, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(F)cc1)CC2
InChIKey: XOZSNVGTVYSWOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.36, ALogP 3.4, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccccc1
InChIKey: QWIBPZGEITWMTP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  33200 nM (pChEMBL 4.479000091552734)
Descriptors: MW 411.48, ALogP 3.21, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCCn2c(=O)oc3ccccc32)c1
InChIKey: GWAXSVQSMDRLQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 4.11, HBA 4, HBD 0, PSA 44.37, QED 0.71
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCOCC1
InChIKey: AFVYPHMNSWGXCJ-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 303.34, ALogP 0.7, HBA 6, HBD 0, PSA 86.05, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WNCLXGCOAISOEW-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 468.97, ALogP 4.76, HBA 7, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: STRYGTYNNDHPDP-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 427.55, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C
InChIKey: GGLABSNPOIBVKF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481, ALogP 4.92, HBA 9, HBD 2, PSA 106.35, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC1CO1)c1ccccc1
InChIKey: KXVMOKANHHXLSB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.28, HBA 3, HBD 0, PSA 49.91, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccccn2)CC1
InChIKey: XSDXPMINHUFNPQ-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 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC(C)NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: MBXZRZGQYGYGHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.75, ALogP 1.05, HBA 6, HBD 2, PSA 127.64, QED 0.43
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)Nc2cccnc2)c1
InChIKey: UYKUEEOZLGUFQX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.39, ALogP 2.68, HBA 5, HBD 1, PSA 77.52, QED 0.85
Compound (SMILES): Cc1sc2nc(-c3cccnc3)nc(Cl)c2c1-c1ccccc1
InChIKey: QYOWLMKMNGKKPY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.84, ALogP 5.38, HBA 4, HBD 0, PSA 38.67, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)cc(OC)c1OC
InChIKey: MOECPUBQUYQWCW-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.4, ALogP 1.5, HBA 7, HBD 2, PSA 112.19, QED 0.52
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccs3)c3ccc(C)cc32)cc1
InChIKey: NKUFVSYXOGUHRW-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 5.69, HBA 4, HBD 2, PSA 54.26, QED 0.39
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NC1=NCCS1
InChIKey: PZSDQGZHRFMANA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.36, ALogP 2.44, HBA 4, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): NC(=NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: CCVGFGROKDYJRZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.31, ALogP 1.69, HBA 4, HBD 1, PSA 115.66, QED 0.4
Compound (SMILES): CCN(CC)c1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: HDIOLERXQHVQQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.38, ALogP 3.14, HBA 4, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1
InChIKey: KMGZUXIQZVXEOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.55, ALogP 3.51, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)c1
InChIKey: FOGFIDUEISRPNV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.39, ALogP 3.14, HBA 7, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: ZELKDIAQANIUDA-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 426.49, ALogP 2.69, HBA 3, HBD 3, PSA 90.54, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCCc2ccc(OC)cc2)cc1
InChIKey: BCURTMUNEDJJRU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.44, ALogP 3.42, HBA 4, HBD 2, PSA 59.92, QED 0.36
Compound (SMILES): COc1ccc(CCC(C)NCc2cccc(Br)c2)cc1
InChIKey: CDYLBYNFLUAGRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.28, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(Nc2c(CC)c(C)nc3ncnn23)cc1
InChIKey: IOCNLUFKTXFPHH-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 325.37, ALogP 2.92, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccccc1
InChIKey: LIGFCQLBHAMVGD-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 353.38, ALogP 2.09, HBA 6, HBD 1, PSA 89.76, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)cc1
InChIKey: FHNRCQRGJGXGHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.58, ALogP 3.38, HBA 8, HBD 4, PSA 160.87, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc2cccnc21
InChIKey: MHTVIEXZEWMNOH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.29, ALogP 2.41, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCCCCC#C/C=C1/Cn2c(nc3ccccc32)S1
InChIKey: ZIPCVDHCAONNHX-UVTDQMKNSA-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 282.41, ALogP 4.61, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): COc1ccc2nc(O)c(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2c1
InChIKey: RYDFYBBDEPEILU-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 386.47, ALogP 3.53, HBA 5, HBD 1, PSA 79.73, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: UTJDPANXJUGWRQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 543.4, ALogP 5.11, HBA 7, HBD 0, PSA 106.78, QED 0.31
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)c1
InChIKey: PHLORUFJOCPLOH-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 311.34, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21
InChIKey: VMXAOJJYOVKZPV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.51, ALogP 4.89, HBA 3, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): NNc1nc2cc3c(cc2s1)OCCO3
InChIKey: PUZHURASRHZHGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.26, ALogP 1.35, HBA 6, HBD 2, PSA 69.4, QED 0.56
Compound (SMILES): O=C1CCCCC1S(=O)(=O)c1ccccc1
InChIKey: HGTMWGONPUDGMF-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 238.31, ALogP 1.97, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: ISOLVWQANYTBTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.38, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: DYKIVSFOAWXEIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.45, ALogP 3.67, HBA 6, HBD 1, PSA 77, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CSCc2ccccc2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: SKMIDQQQVAUFQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.54, ALogP 4.41, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: FAVDGTRESIFVDK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 2.83, HBA 5, HBD 2, PSA 85.89, QED 0.87
Compound (SMILES): Cc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1
InChIKey: DFMDXLMNSNPMFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 5.96, HBA 4, HBD 0, PSA 42.85, QED 0.24
Compound (SMILES): NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: DQZFHMKDLSCASV-JXMROGBWSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 366.44, ALogP 1.29, HBA 5, HBD 1, PSA 106.77, QED 0.6
Compound (SMILES): CCn1nc(C)cc1-c1nnc(S)n1N
InChIKey: ULFUQRBHCCQJNI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 224.29, ALogP 0.47, HBA 7, HBD 2, PSA 74.55, QED 0.57
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)Cc1cccc2ccccc12
InChIKey: WCGOZARCVGXZSL-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 342.44, ALogP 4.46, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C
InChIKey: KJJWOUWASQTGOJ-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 408.49, ALogP 2.95, HBA 8, HBD 1, PSA 86.86, QED 0.47
Compound (SMILES): COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1
InChIKey: GUHNPPMPTCIHFB-ZHACJKMWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.82, ALogP 4.86, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)NCC1CCCO1
InChIKey: KZPZUTHYPMRTQM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 450.93, ALogP 3.35, HBA 6, HBD 1, PSA 78.15, QED 0.49
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)c(C)c1
InChIKey: BKKXZNNKFNWFBH-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 325.39, ALogP 4.35, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2nc3cc(Cl)ccc3nc2Nc2ccc(CC(=O)O)cc2)n1
InChIKey: YLHMYPNASFEMKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.86, ALogP 4.46, HBA 6, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)cc1Cl
InChIKey: HKOJAZGUVFUJQK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.81, ALogP 5.19, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): Cc1ccc2c3ncn(Cc4ccccn4)c(O)c-3nc2c1
InChIKey: LXGKEIZAHUPUSM-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 290.33, ALogP 2.99, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccnc2)cc1
InChIKey: IAHAHLAEICEJAG-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 417.51, ALogP 2.66, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIKey: QOKUVHNXTSLISH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.45, ALogP 5, HBA 5, HBD 2, PSA 92.18, QED 0.32
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccccc1
InChIKey: RQMIXOOBHIRZSG-JXAWBTAJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.38, ALogP 3.38, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): COC(=O)c1cnn2c3c(c(C)nc12)CCCC3
InChIKey: DIGJECUKBPDWOR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 1.7, HBA 5, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): O=C(NCCCN1CCCC1=O)Nc1ccc(F)c(Cl)c1
InChIKey: LQGRJAXFCQJOIC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.76, ALogP 2.61, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1
InChIKey: MCBONUYFUOQMFG-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 417.47, ALogP 3.11, HBA 5, HBD 1, PSA 80.76, QED 0.64
Compound (SMILES): Nc1nc2n(n1)C(c1cccc(Br)c1)CC(c1ccccc1)N2
InChIKey: NFOFRZXIJUXEMG-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 370.25, ALogP 3.77, HBA 5, HBD 2, PSA 68.76, QED 0.72
Compound (SMILES): O=C(c1ccc(C[S+]([O-])c2cccc(Cl)c2)o1)N1CCCCCC1
InChIKey: YPOOYURFUGMFAQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.88, ALogP 4.26, HBA 3, HBD 0, PSA 56.51, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C
InChIKey: SIRKUDYOQADFRJ-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 304.37, ALogP 3.19, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCCC3)c2n1
InChIKey: PUEJIPRJIKZDLL-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 339.22, ALogP 3.85, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(=O)nc2sc(-c3ccccc3)nn12
InChIKey: ZBOBLWFBCQZFJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.86, ALogP 3.4, HBA 6, HBD 1, PSA 76.36, QED 0.57
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)cc1
InChIKey: WIIPTUCEIVCYAP-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 284.4, ALogP 2.82, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1nccs1
InChIKey: UWSROZOLRAQUQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 1.82, HBA 4, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): CCOC(=O)COc1nc(-c2ccc(C)cc2)cc(-c2ccco2)c1C#N
InChIKey: CSCDSVQZIZPDNU-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 362.39, ALogP 4.13, HBA 6, HBD 0, PSA 85.35, QED 0.61