lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(c1c(F)cccc1Cl)C1=C(O)c3ccccc3C1=N2
InChIKey: XRNRVRPFAZFKMY-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 442.88, ALogP 5.92, HBA 5, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: HWTCVZYAXNBPHR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.95, ALogP 2.93, HBA 9, HBD 1, PSA 114.8, QED 0.35
Compound (SMILES): O=C(O)CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIKey: UPJJKUWNMCHOBI-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 305.25, ALogP 2.54, HBA 6, HBD 2, PSA 135.61, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O
InChIKey: TXFJDZAIESJMDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 526.62, ALogP 3.81, HBA 7, HBD 1, PSA 101.37, QED 0.29
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3CC2C(=O)O)c1
InChIKey: CVYZGWJOAUJRRM-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 339.39, ALogP 2.72, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): Cc1c(NC(=S)NC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: QJMHREDPJVDLKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 2.88, HBA 5, HBD 2, PSA 68.06, QED 0.81
Compound (SMILES): O=C(c1ccncc1)N(Cc1ccco1)Cc1cc2ccccc2nc1O
InChIKey: KBJCXJYSLBYJQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.38, ALogP 3.77, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): CCO.Oc1nc(NN=C(S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: UNWJKJNOQDAIQC-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 445.59, ALogP 5.01, HBA 5, HBD 4, PSA 82.43, QED 0.2
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCC(Cl)C1=O
InChIKey: ORDSZHCLFQJKMK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 286.16, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIKey: ZKCOFNGKINQHNL-AATRIKPKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.17, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Cc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1
InChIKey: COGWQKWMKKWWTG-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 384.27, ALogP 5.34, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): Cc1cc(SCc2ccc(Cl)cc2)nc(O)n1
InChIKey: AIPNTUDCXBLARG-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 266.75, ALogP 3.44, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]nc2c1C(=O)N(CC)C2=O
InChIKey: PQPXUGQAFWAWPH-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.21, ALogP 0.2, HBA 5, HBD 1, PSA 92.36, QED 0.6
Compound (SMILES): Nc1n[nH]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: IXAUSHTYOSRIEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.41, ALogP 2.26, HBA 5, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccccc1
InChIKey: ISEANBIBPVJLEN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1F
InChIKey: WBBOOVMZGDTRDM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.4, ALogP 1.54, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QVZQFHHACGJXKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 2.92, HBA 6, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(NC(=S)NCc1cccnc1)c1cccc2ccccc12
InChIKey: RHLCNNOYBCCNIX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.41, ALogP 3.04, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Oc1nc(CSc2ncnc3sccc23)nc2ccccc12
InChIKey: QVWWDYDAXKUPPV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 326.41, ALogP 3.63, HBA 7, HBD 1, PSA 71.79, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1
InChIKey: SYJKDMJYLGTWDY-DEDYPNTBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.42, ALogP 5.38, HBA 5, HBD 0, PSA 78.54, QED 0.45
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccccc4)nc3oc2c1
InChIKey: HFKHINWEIVVDMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.39, ALogP 3.82, HBA 7, HBD 0, PSA 87.47, QED 0.43
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1
InChIKey: PVDVRNZUKDSEFX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.47, ALogP 3.43, HBA 6, HBD 1, PSA 90.93, QED 0.33
Compound (SMILES): COc1cccc(OCc2nc3ccccc3c(=O)n2N)c1
InChIKey: ASIGFBXHMBOUHP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 27933 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.31, ALogP 1.7, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CCOCCCN=C(S)NCCNc1nc2c(C)cccc2cc1C#N
InChIKey: WDSURKQHPYEBAU-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 371.51, ALogP 3.13, HBA 5, HBD 3, PSA 82.33, QED 0.27
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1
InChIKey: HFPBMMSZEMGCBI-BJQOMGFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP 1.78, HBA 5, HBD 2, PSA 114.09, QED 0.79
Compound (SMILES): CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: LJPCDFSJZNFQGY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 85401 nM (pChEMBL 4.070000171661377)
Descriptors: MW 349.34, ALogP 2.6, HBA 6, HBD 0, PSA 93.46, QED 0.61
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: DLHQRJCOXMBUPG-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 388.47, ALogP 4.16, HBA 5, HBD 1, PSA 72.43, QED 0.54
Compound (SMILES): CCCCc1nc(Cl)c(C#N)c2c1CCCC2
InChIKey: IAXPBPSBSCNEEI-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 248.76, ALogP 3.83, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNS(=O)(=O)c1ccc(C)cc1
InChIKey: XFYLASOVUPOOEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.53, ALogP 1.62, HBA 10, HBD 2, PSA 151.09, QED 0.41
Compound (SMILES): O=C1SCC(c2ccccc2)=NN1Cc1ccccc1
InChIKey: YTGAIQPHODCHSQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.37, ALogP 3.76, HBA 3, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1
InChIKey: ITZXPXWRCUFQHJ-PLRJNAJWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 569.68, ALogP 1.91, HBA 8, HBD 2, PSA 122.21, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)s1
InChIKey: OPEQEOXHMJDSKO-CMDGGOBGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.42, ALogP 3.79, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1
InChIKey: USPJJRXSUZAXKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.99, ALogP 5.2, HBA 6, HBD 0, PSA 89.46, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIKey: QWMXMGMTHNMWGS-GOTSBHOMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.92, ALogP 4.11, HBA 7, HBD 0, PSA 82.87, QED 0.42
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FKNPWTWQNQQYMR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.9, ALogP 2.75, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIKey: UFSVRHNRNVVBJR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.25, ALogP 1.52, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: DUIBDLYDBRPWLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.55, ALogP 1.48, HBA 5, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccnc1
InChIKey: WBLIJYKVTJMEOZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 388.52, ALogP 3.64, HBA 8, HBD 1, PSA 85.59, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1
InChIKey: XGPNWMNNEDATMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.76, ALogP 4.77, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3Cl)c2cc1C
InChIKey: YHNGYYODWMJMTB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 14397 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.84, ALogP 4.7, HBA 3, HBD 0, PSA 33.45, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1
InChIKey: ZEJPIYGSIWOLIQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.44, ALogP 4.43, HBA 5, HBD 1, PSA 70.75, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(=O)n4c(-c5ccc(C)cc5)csc4nc3c2)cc1
InChIKey: BARNPSMTSDGARI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.54, ALogP 5.12, HBA 5, HBD 1, PSA 63.47, QED 0.42
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: XBEUNIJKQLJRAG-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 370.41, ALogP 2.01, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCc2cccnc2)C1
InChIKey: BIZCZSIKHWVQOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.51, ALogP 3.44, HBA 5, HBD 0, PSA 68.73, QED 0.62
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)CSc1nnnn1C)c1ccccc1
InChIKey: HZGGVMUVABGQIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.48, ALogP 2.43, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): c1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIKey: DUIADPBJQIPBMT-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 296.28, ALogP 3.04, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)NCCc1ccco1
InChIKey: JOBYMMAAMJKWKZ-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 353.42, ALogP 3.13, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c(O)c2c1
InChIKey: FDOYZIRBMRGKPC-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 441.51, ALogP 2.63, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)Nc1ccccc1C
InChIKey: KBOVAGYOCVGYFW-LGTGAQBVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 3.52, HBA 3, HBD 3, PSA 90.54, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
InChIKey: NSSOBMWFLJIESG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.48, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Oc1nc2ccccc2n2c(S)nnc12
InChIKey: WDUVQRMZWGBWJS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.24, ALogP 1.27, HBA 6, HBD 2, PSA 63.31, QED 0.56
Compound (SMILES): CC(=O)Oc1ccc2oc(-c3ccccc3)c(C(N)=O)c2c1
InChIKey: XQJWKSUZYCZAKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.29, ALogP 3.12, HBA 4, HBD 1, PSA 82.53, QED 0.59
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(F)cccc1Cl
InChIKey: XOKFIPNNPZSMQZ-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 398.89, ALogP 4.82, HBA 5, HBD 1, PSA 56.73, QED 0.39
Compound (SMILES): CC(C)CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIKey: XJMRLZOESHEFLU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 347.48, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): N#C/C(=C(/O)COC(=O)CSc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: CUOILKZYLXGBQH-VKAVYKQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.86, ALogP 4.34, HBA 6, HBD 2, PSA 99, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)CN2CCC(n3c(C)nc4cc(F)ccc43)CC2)c(OC)c1
InChIKey: XASOAHOJKBTNMY-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 426.49, ALogP 3.78, HBA 6, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DDZAZZCVEQFLBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.29, ALogP 2.29, HBA 4, HBD 3, PSA 87.24, QED 0.69
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OC2CCCCC2=O)c1C
InChIKey: JDWROZQPKOUJEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.32, ALogP 2.5, HBA 4, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: ITPWUSUCOBCXRZ-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 213.24, ALogP 2.76, HBA 3, HBD 1, PSA 56.23, QED 0.48
Compound (SMILES): COc1ccccc1C1CCCN1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C
InChIKey: JSUYQPIJWVUBEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.9, ALogP 5.38, HBA 6, HBD 0, PSA 56.96, QED 0.55
Compound (SMILES): Cc1nnc(SC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nc1O
InChIKey: CJRABECWDFUGGD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 431.86, ALogP 3.92, HBA 8, HBD 2, PSA 131.14, QED 0.34
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)N(C)Cc3ccco3)c(O)c2c1
InChIKey: XYENWAXMXSMTPB-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 451.5, ALogP 3.91, HBA 6, HBD 2, PSA 112.74, QED 0.46
Compound (SMILES): COCC(=O)Oc1c(Sc2ccccc2[N+](=O)[O-])c(C)nn1C(C)(C)C
InChIKey: WGSNECLIANMZLI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.44, ALogP 3.56, HBA 8, HBD 0, PSA 96.49, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC
InChIKey: HZHOSVAYYQRHNA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.46, ALogP 3.03, HBA 6, HBD 2, PSA 106.87, QED 0.58
Compound (SMILES): CC(C)(C)c1nc(NC(=O)Nc2ccccc2)sc1Br
InChIKey: VCXWHNGUUKWUFA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.27, ALogP 4.85, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N
InChIKey: ZKIKMYFHIHJRPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 1.68, HBA 7, HBD 1, PSA 98.93, QED 0.82
Compound (SMILES): O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YBIDQHLOERETCP-PZGXJGMVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.68, ALogP 4.48, HBA 8, HBD 1, PSA 80.7, QED 0.39
Compound (SMILES): COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC
InChIKey: SQVQEPYBUYDLRQ-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 370.41, ALogP 2.77, HBA 7, HBD 1, PSA 103.8, QED 0.87
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1
InChIKey: DGXHJFFWVVGBOW-XLNRJJMWSA-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 457.58, ALogP 5.57, HBA 6, HBD 0, PSA 52.98, QED 0.48
Compound (SMILES): FC(F)(F)c1nc2cc(Cl)c[nH]c-2n1
InChIKey: QJYOCYOOZHULNN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.57, ALogP 2.58, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
InChIKey: VGSICGDXYTZNMG-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 355.36, ALogP 3.02, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIKey: ZZYGOIINWVWMDQ-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 480.37, ALogP 4.24, HBA 5, HBD 0, PSA 84.66, QED 0.56
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: LNLUAOLCFPGIEA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.45, ALogP 2.54, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: ZPSYXOOQSLRVBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 3.71, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JURORAJCGJSXPA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1
InChIKey: RIRILCVWODUPJL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.47, ALogP 1.93, HBA 6, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccccn1
InChIKey: NMMJDUGVQCXDDF-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 324.38, ALogP 3.25, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1
InChIKey: IKGKUQUHHUPUEL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.24, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: QMUXASORLUENRK-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 469.28, ALogP 4, HBA 6, HBD 2, PSA 144.48, QED 0.44
Compound (SMILES): CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1
InChIKey: QXCZNQCGLCNWOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.86, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1
InChIKey: WSAOVHLGDPNTQY-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 441.35, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1cccs1
InChIKey: FBJGAVUWYMPHHL-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 281.36, ALogP 2.7, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIKey: DHKUPBDLGJRZED-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.97, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1
InChIKey: FECVWTWBRSSNCK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3F)ccc21
InChIKey: SFXNSTZMEGGDOP-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 390.41, ALogP 4.75, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1
InChIKey: QYWZMUCGXGPYQI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)o1
InChIKey: FRAXAVQCOUNARD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.48, ALogP 3.78, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: IRBUKOYEHQIQRN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.9, ALogP 1.4, HBA 8, HBD 1, PSA 105.46, QED 0.65
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c2ccc(F)cc2)cc1OC
InChIKey: STEDZWPRHYMDLE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.57, ALogP 5.7, HBA 7, HBD 1, PSA 93.48, QED 0.25