lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC1COc2ccccc2O1
InChIKey: VJEMQALPIHSOBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.95, ALogP 3.15, HBA 5, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): O=C(c1ccc2snnc2c1)N1CCSCC1
InChIKey: XMUPVDWYEWQQAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.36, ALogP 1.88, HBA 5, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): [Br-].c1ccc2c(C[n+]3csc4ccccc43)cccc2c1
InChIKey: GSOXGUOFGGTKAV-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.38, ALogP 4.39, HBA 1, HBD 0, PSA 3.88, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1
InChIKey: IJDOYIHEQCCWFV-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 372.51, ALogP 2.04, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CCOC(=O)c1noc2nc(C)n(Cc3cccc(C#N)c3)c(=O)c12
InChIKey: AAAZQILPFRQRNY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.32, ALogP 1.79, HBA 8, HBD 0, PSA 111.01, QED 0.67
Compound (SMILES): Nc1c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: JRSWLIHZESSPNJ-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 450.88, ALogP 3.26, HBA 6, HBD 2, PSA 114.33, QED 0.47
Compound (SMILES): CC(C)N1CCc2nc(S)nc(O)c2C1
InChIKey: AXHMZPFIRXUQEJ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 225.32, ALogP 1.24, HBA 5, HBD 2, PSA 49.25, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1
InChIKey: FORQBKKGQBHPBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15940 nM (pChEMBL 4.797999858856201)
Descriptors: MW 547.43, ALogP 3.29, HBA 7, HBD 1, PSA 109.85, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccs1
InChIKey: BIAWGGYDQRXTRP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.47, ALogP 2.71, HBA 5, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1
InChIKey: MSEYPSAIWMIAKY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 318.42, ALogP 1.86, HBA 5, HBD 0, PSA 62.47, QED 0.8
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1cccs1
InChIKey: BJVAFGAXKCVWFE-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 361.24, ALogP 2.13, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIKey: YUYXMGDSYSAKAD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1N1CCSCC1
InChIKey: IZZOECGQPQVZPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 2.27, HBA 7, HBD 0, PSA 68.21, QED 0.8
Compound (SMILES): O=C1NC(=O)C(=NNC(=O)C2COc3cc4ccccc4cc3O2)C(=O)N1
InChIKey: FKDUGTDVNUGXEC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.31, ALogP -0.18, HBA 7, HBD 3, PSA 135.19, QED 0.63
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2csnn2)cc1
InChIKey: MFXYDAGQOIMMME-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.58, ALogP 4.21, HBA 6, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JQCILFDVNFWBEI-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 446.49, ALogP 0.51, HBA 8, HBD 1, PSA 119.71, QED 0.59
Compound (SMILES): Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIKey: GEKYGCMWODMRGE-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 448.57, ALogP 4.03, HBA 7, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NCCBr)C3=N1
InChIKey: HRYXIGGFRBSWEP-KKYRWEBSSA-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 521.37, ALogP 0.93, HBA 8, HBD 2, PSA 120.77, QED 0.44
Compound (SMILES): Nc1cc(N)nc(SCCN2CCCCC2)n1
InChIKey: CUCWGVZDHRZRRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.37, ALogP 1.22, HBA 6, HBD 2, PSA 81.06, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C
InChIKey: KQJSQWZMSAGSHN-WQBJYAPPSA-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 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)c1
InChIKey: WKNYVTZSGCJHKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 3.45, HBA 8, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCCC3)cc21
InChIKey: LLBDFDSCIIBHPP-UYRXBGFRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.92, ALogP 4.69, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): c1ccc(CNc2cc(-c3ccoc3)ncn2)cc1
InChIKey: AVFKCIZWDXPKRK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 3.35, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: MNTHBOIJWVZLFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.37, ALogP 1.8, HBA 7, HBD 0, PSA 111.87, QED 0.59
Compound (SMILES): CCC(C)N=C(S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: FSZNNCUYEMYNRW-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 358.51, ALogP 3.88, HBA 4, HBD 2, PSA 49.75, QED 0.49
Compound (SMILES): CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1
InChIKey: VFKFLFASTMJKHA-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 477.58, ALogP 4.13, HBA 10, HBD 0, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1
InChIKey: XZBXTSDSAHVICM-JXMROGBWSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.34, ALogP 2.81, HBA 5, HBD 3, PSA 108.33, QED 0.64
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1
InChIKey: KQHQERBBAQNFBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.55, ALogP 4.51, HBA 7, HBD 0, PSA 61.19, QED 0.25
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1C
InChIKey: GOLPSKYPFAGMFT-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 319.37, ALogP 3.64, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(F)cc2)no1
InChIKey: HBALSFOEUCUZRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.48, ALogP 4.58, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1
InChIKey: POGNHMHPEPYGAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.39, ALogP 0.94, HBA 6, HBD 3, PSA 113.32, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3cc(-c4ccc(C)cc4)nc3-c3ccncc3)cc2)cc1
InChIKey: ZKMKWFWKIHHSEY-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 472.59, ALogP 6.21, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CCc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JPYXEQNEKSMIDU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.51, ALogP 3.06, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)O)c(C)c12
InChIKey: WSXWKNISHNSWCK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.34, ALogP 2.21, HBA 5, HBD 2, PSA 109.75, QED 0.7
Compound (SMILES): O=C(CSCc1c(F)cccc1F)Nc1ccccc1
InChIKey: PYJVCRHKZHSKOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.34, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: XSWKDXTXUYRIEB-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 404.49, ALogP 2.55, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1
InChIKey: AZYCIMDPCOYPAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.93, ALogP 1.13, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1
InChIKey: NKECKSNFNCEJGU-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)C1CC(=O)n2c(nc3ccccc32)N1
InChIKey: GTFSUIDNOOTAFE-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 306.32, ALogP 2.5, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4ccc(CO)o4)C3)cc2)c1
InChIKey: FULXUEOVMWMBQT-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 420.51, ALogP 4.3, HBA 5, HBD 2, PSA 74.94, QED 0.6
Compound (SMILES): NC(=O)CC1Nc2cccc3cccc(c23)NC1=O
InChIKey: GMBVVHXSKFASRR-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 255.28, ALogP 1.45, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: JQHTVBSIYFLQPO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.46, ALogP 1.92, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1-c1ccccc1
InChIKey: PARHHPWDHTYVKR-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 300.32, ALogP 2.84, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: VDTQDDSACPSJOE-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 301.42, ALogP 3.75, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3o2)cc1
InChIKey: IAOLKQRELGNEME-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 388.45, ALogP 3.24, HBA 5, HBD 2, PSA 97.64, QED 0.46
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1
InChIKey: IVDDMCHKJPCWFT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.52, ALogP 3.33, HBA 5, HBD 0, PSA 44.61, QED 0.72
Compound (SMILES): NC(=O)Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1
InChIKey: UQGPWPJJNWAJFP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.5, ALogP 2.74, HBA 8, HBD 1, PSA 103.76, QED 0.46
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12
InChIKey: IKVVMRMQTKNFCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.33, ALogP 6.91, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): CN1CCN(CCCCC(=O)c2ccccc2)CC1.Cl
InChIKey: NHVWCOUIDNEUOJ-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 260.38, ALogP 2.29, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C1C2C(C(=O)N1Cc1cccnc1)C1C=CC2C12CC2
InChIKey: BWNLPRKWWSDRAY-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 280.33, ALogP 1.78, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1
InChIKey: QKFYVRLUWICUGC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5694.21 nM (pChEMBL 5.25)
Descriptors: MW 366.87, ALogP 3.89, HBA 4, HBD 1, PSA 72.63, QED 0.83
Compound (SMILES): Cc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1
InChIKey: RIZBYXBUUCLSGD-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 351.4, ALogP 1.83, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC(C)c3ccccc3)cc2CC1C
InChIKey: ZEGZUDOTLRWEDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 429.54, ALogP 2.48, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1
InChIKey: RHLBDJJJWVVUOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.43, ALogP 5.45, HBA 4, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)NCc2cccs2)C1=O
InChIKey: AVBBDSGNHQAWBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.18, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(NC1CCCC1)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: YZKXURBNUCFMKA-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 554.05, ALogP 5.31, HBA 6, HBD 2, PSA 108.8, QED 0.27
Compound (SMILES): CCCCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: PKLCTDTZZZGJRS-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 374.58, ALogP 5.5, HBA 3, HBD 2, PSA 33.62, QED 0.25
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1
InChIKey: SRURUJUTSNAWAG-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 393.44, ALogP 2.36, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.c1coc(CNC2CCCCC2)c1
InChIKey: VTKRNTPJUDLRMJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 179.26, ALogP 2.7, HBA 2, HBD 1, PSA 25.17, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2cccnc2)CC1
InChIKey: XTVQGNKVYGHBRH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.58, ALogP 3.83, HBA 6, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2C(=O)O)c(=O)c2ccccc12
InChIKey: VERHIRUGYPKZTJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): CS(=O)(=O)NNC(=O)c1cc2cc3ccccc3nc2s1
InChIKey: VHPLLWWUXYWFHR-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 321.38, ALogP 1.64, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: MOZDMFMWWASSBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.45, ALogP 3.01, HBA 5, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): O=C(CC12CC3CC(C1)CC(CC(=O)NC1=NCCS1)(C3)C2)NC1=NCCS1
InChIKey: OPCRJOCIJHIFDC-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 420.6, ALogP 2.79, HBA 6, HBD 2, PSA 82.92, QED 0.73
Compound (SMILES): COCCN(C(=O)Cc1cccs1)c1nnc(-c2ccncc2)s1
InChIKey: XHFOCKYIMXIZTB-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 360.46, ALogP 2.88, HBA 7, HBD 0, PSA 68.21, QED 0.65
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NC(=O)NCc1ccco1
InChIKey: FMKRAJAHUVUREP-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.38, ALogP 1.37, HBA 8, HBD 2, PSA 114.94, QED 0.64
Compound (SMILES): CCOC(=O)Cc1cnc(NC(=O)NC(C(=O)OCC)(c2ccccc2)C(F)(F)F)s1
InChIKey: YMOTZCZNZGSKAJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 459.45, ALogP 3.39, HBA 7, HBD 2, PSA 106.62, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c(OC)c1
InChIKey: VVKQCYLICFSQIJ-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 434.5, ALogP 3.87, HBA 7, HBD 1, PSA 90.89, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
InChIKey: XMVJITFPVVRMHC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 263.04
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2ccccc2)o1
InChIKey: CKIAVRVJDXOFFB-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 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COC(=O)C(Cc1ccccc1)NCC(=O)Nc1cccc(Cl)c1C
InChIKey: RPRZFRPYVGJJBC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  1573.23 nM (pChEMBL 5.802999973297119)
Descriptors: MW 360.84, ALogP 2.96, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CCN=C(S)Nc1cccc(F)c1C
InChIKey: NYRXKVCMOJHUFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.29, ALogP 2.85, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: PJOLZDYSBDFJSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 3.54, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1
InChIKey: ZVAJFORRABLTFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.27, ALogP 0.66, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): O=C(CCN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HWMGQIIQSCTYAD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.47, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): Cl.O.O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21
InChIKey: ONCIRUIJTRGEAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.49, ALogP 4.44, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c1
InChIKey: FRGLILMWKNDEJO-ATVHPVEESA-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 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)NCCCN1CCOCC1
InChIKey: IJNMKCHEXHHJKS-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 320.44, ALogP 0.99, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CCCN1C(=O)COc2ccc(-c3nnc(O)c4ccccc34)cc21
InChIKey: SIADBZUEMHFNRL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.36, ALogP 3.14, HBA 5, HBD 1, PSA 75.55, QED 0.8
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)Cc2ccccc2)n1
InChIKey: MTTAPKOPHIYEFH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.43, ALogP 2.19, HBA 6, HBD 1, PSA 85.36, QED 0.78
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)c1cccs1
InChIKey: YCQUKKCTTOZLLL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.34, ALogP 2.64, HBA 5, HBD 2, PSA 71.41, QED 0.52
Compound (SMILES): CCc1nc2n(n1)C(O)c1cc([N+](=O)[O-])ccc1S2
InChIKey: RJKILNTWEYTIDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.29, ALogP 1.75, HBA 7, HBD 1, PSA 94.08, QED 0.66
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIKey: UBJHPFXESARNLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 426.49, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2Nc2cccnc2)nc1
InChIKey: BBSFOWKVJDCUAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.56, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1ccccc1F)NCc1ccc2c(c1)OCO2
InChIKey: NMKCUUJJRLNTPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.4, ALogP 3.17, HBA 7, HBD 2, PSA 98.78, QED 0.56
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: AVKHIKJDCXVYMF-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 439.46, ALogP 3.12, HBA 8, HBD 1, PSA 94.53, QED 0.66
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)c2nc3ccccc3s2)cc1
InChIKey: OAUFWVZTEWWNSZ-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 314.39, ALogP 3.14, HBA 5, HBD 0, PSA 70.82, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1
InChIKey: LMOHKHQMCVBSRP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.27, ALogP 2.67, HBA 3, HBD 1, PSA 63.24, QED 0.88