lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIKey: ZVNPWFOVUDMGRP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 123.15, ALogP 1.43, HBA 2, HBD 2, PSA 32.26, QED 0.55
Compound (SMILES): CCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIKey: UMIPDSYINQNGJY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 3.59, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl.O
InChIKey: ZODJWLOVWIWSTL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.45, ALogP 5.49, HBA 6, HBD 1, PSA 54.7, QED 0.35
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21
InChIKey: GCHDUTBVIFYTPO-NXVVXOECSA-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 = 7473 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.49, ALogP 2.68, HBA 6, HBD 2, PSA 89.95, QED 0.58
Compound (SMILES): COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC
InChIKey: VBASGZPOQCXMLJ-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 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): COc1ccc2nc(N3CCCC3)c(C#N)cc2c1
InChIKey: KVIMBQUUPLPFDD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.3, ALogP 2.72, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1-n1nnc2ccccc21
InChIKey: KEOJAEPMZQOKPI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.4, ALogP 3.13, HBA 7, HBD 1, PSA 120.02, QED 0.41
Compound (SMILES): COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
InChIKey: LJDWBWCXFCOQFZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 3.35, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): N#CC(C#N)=C1NC(N)=C(C#N)C(c2ccccc2)=C1C#N
InChIKey: IVKZWBUJRRZZFW-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 1.56, HBA 6, HBD 2, PSA 133.21, QED 0.75
Compound (SMILES): C=CCn1c(S)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIKey: AERHSHISZHOWJM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.52, ALogP 5.48, HBA 7, HBD 2, PSA 82.76, QED 0.29
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2cccs2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: LRZGIWQOUOSJEV-MOSHPQCFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 4.67, HBA 6, HBD 0, PSA 77.12, QED 0.42
Compound (SMILES): N#CC(c1ccccc1O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: YGDITCBMINIEBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.43, ALogP 4.81, HBA 4, HBD 1, PSA 59.62, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIKey: URKIJHCEGQSNRH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.58, ALogP 4.19, HBA 6, HBD 0, PSA 55.95, QED 0.42
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: OCTNVGXWKSNGIH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.45, ALogP 3.91, HBA 6, HBD 1, PSA 68.01, QED 0.31
Compound (SMILES): CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIKey: ISTYUYUNBPSMOU-BEQMOXJMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.87, HBA 6, HBD 0, PSA 106.59, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1F
InChIKey: UIHNCJJWHIJCRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.5, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: AWXTVMYBDNOCOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.49, ALogP 4.58, HBA 6, HBD 2, PSA 100.65, QED 0.34
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: XXZRGQBDDYNHKS-RIYZIHGNSA-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 341.75, ALogP 3.47, HBA 4, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2nc(S)nn2C1c1ccc(Cl)cc1
InChIKey: MYXIFMGRGBNXHJ-QBFSEMIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.83, ALogP 3.72, HBA 7, HBD 2, PSA 72.53, QED 0.65
Compound (SMILES): Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIKey: DSMFVRRFGJORGD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 4.5, HBA 6, HBD 0, PSA 70.15, QED 0.48
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WHXCHRBROARPJL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.49, ALogP 2.84, HBA 5, HBD 1, PSA 78.41, QED 0.51
Compound (SMILES): COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1
InChIKey: HMMUUODVUCKTAH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.41, ALogP 2.99, HBA 4, HBD 1, PSA 44.39, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIKey: BJEGVOQCLGEYOM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 2.52, HBA 10, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3484.38 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): Oc1c(N=Nc2ccccc2)sc2ccccc12
InChIKey: NINPOLKSNFCLDI-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 254.31, ALogP 5.02, HBA 4, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WEMJSDFAPHPUEV-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 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): CC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIKey: OOAPYKLARLJPAY-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5873 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.42, ALogP 2.98, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIKey: NSHLZHMSTOYRRW-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 562.35, ALogP 5.43, HBA 5, HBD 1, PSA 109.62, QED 0.29
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HGGBOQNUNSXPOZ-GDNBJRDFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 4.32, HBA 3, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1
InChIKey: MJNRSWQTQVNSFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIKey: KXZWPMIYLHXBPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.13, ALogP 4.03, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): O=C(Cc1nc(=O)c2ccccc2s1)Nc1ccccc1
InChIKey: FVPAGAJMZNUMER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: DRGFPVYMKROMPL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.56, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YULXTJZGDHMSME-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.58, ALogP 5.93, HBA 7, HBD 1, PSA 122.91, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: JBBGBYPGZPWZBG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.64, ALogP 4.35, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: XLBIHCODXKBIDK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: PPCKVFYTPXMPAJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.52, ALogP 3.53, HBA 6, HBD 3, PSA 84.21, QED 0.52
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F
InChIKey: GXZTYQUEABMZSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.35, ALogP 3.48, HBA 5, HBD 2, PSA 68.42, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: JGATXWKFIUDAAU-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 370.21, ALogP 4.63, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIKey: OOFVMTUISWNVKW-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 373.43, ALogP 4.97, HBA 7, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: LZLCJZTWCLYECW-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 429.48, ALogP 3.71, HBA 6, HBD 2, PSA 108.81, QED 0.75
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: IUHRWFBKOOLZAV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.52, ALogP 4.3, HBA 7, HBD 1, PSA 73.59, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1
InChIKey: HHILJTUDCGEUBW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.4, ALogP 3.26, HBA 7, HBD 1, PSA 115.05, QED 0.59
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1
InChIKey: JPAFFXYXYSMAHI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.37, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=c1c(=Nc2ccccc2O)c(=O)c2ccccc12
InChIKey: LEVUICRLFJDCDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.24, ALogP 1.37, HBA 4, HBD 1, PSA 66.73, QED 0.71
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O
InChIKey: QTNJYUMLYBLDJE-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.43, ALogP 2.7, HBA 7, HBD 1, PSA 88.02, QED 0.67
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: FWXMFQQWIVSAMX-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 304.85, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CCCCN1CCc2c1nc1ccc(Br)cc1c2N.Cl
InChIKey: ROSLWENMJSYYGU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12231 nM (pChEMBL 4.909999847412109)
Descriptors: MW 320.23, ALogP 3.74, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCc3cccs3)cn2)CC1
InChIKey: RUMCVYOBJACMKW-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 315.44, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZMTDABQGMFDLBU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.44, ALogP 3.08, HBA 7, HBD 2, PSA 104.29, QED 0.53
Compound (SMILES): Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3ccc(OC(F)(F)F)cc3cc12
InChIKey: YIPLTGVEHGYRQM-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 536.56, ALogP 4.97, HBA 7, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)c1cccs1
InChIKey: YTGVKXLJZYLKML-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 282.82, ALogP 4.77, HBA 3, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Oc1ccc(O)c(Cc2nc3ccccc3s2)c1
InChIKey: ATJOCWHSJVOJDA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.31, ALogP 3.3, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1
InChIKey: HKBFPIAHBQIBJT-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 453.48, ALogP 4.15, HBA 8, HBD 2, PSA 111.92, QED 0.45
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: WHCPTFFIERCDSB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.28, ALogP 2.34, HBA 4, HBD 1, PSA 70.75, QED 0.86
Compound (SMILES): CCc1ccc(-c2cn(-c3nc(C)cc(C)n3)c(=N)o2)cc1
InChIKey: ZWVYNBTVADDVFM-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 294.36, ALogP 3.19, HBA 5, HBD 1, PSA 67.7, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: ANCIYSVAHZBPLI-ATVHPVEESA-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 337.45, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 11405 nM (pChEMBL 4.940000057220459)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCCCC2
InChIKey: NGIDRSHKVCGPBN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IEKSKMKDIPFORQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 13370.57 nM (pChEMBL 4.869999885559082)
Descriptors: MW 481.56, ALogP 5.88, HBA 9, HBD 2, PSA 119.28, QED 0.24
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN(CCc2ccccc2)Cc2ccccc2)cc1.Cl
InChIKey: PIPPCUVCDCDBGW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.76, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: XJRCBCDSXLCYBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): O=C(CCl)Nc1ccc(-c2ccccc2)cc1
InChIKey: IDXDZLUJUXGKJZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.71, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)n1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OBMFBWAHZTYUSZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.48, ALogP 3.37, HBA 5, HBD 0, PSA 91.19, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: AACNFBWTGDBFJF-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.88, ALogP 3.02, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1
InChIKey: LVFUJBNKVVMXQX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.41, ALogP 3.99, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(Cl)cc1
InChIKey: GHSSBWKLEGPJLW-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 385.88, ALogP 4.15, HBA 5, HBD 0, PSA 60.48, QED 0.79
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2ccccc2n1
InChIKey: YJHVUWMPEWYYIX-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 331.42, ALogP 4.48, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccnc1
InChIKey: HMZVTBHSSAEYDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.39, ALogP 4.11, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: CTNBTTIMTWNDOW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1ccc2oc(-c3cccc(N)c3)nc2c1
InChIKey: CPAMZMMYEPRNLO-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 238.29, ALogP 3.64, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21
InChIKey: NUBCXYPWGVRQCP-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 5.1, HBA 4, HBD 1, PSA 64.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)o1
InChIKey: ORBGYVKKSPSPGR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.32, ALogP 3.86, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): O=Cc1ccc2cccc3c2c1N=C(C(F)(F)F)N3
InChIKey: FRZCJQMDGWOKDO-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 = 27585 nM (pChEMBL 4.559999942779541)
Descriptors: MW 264.21, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccco1
InChIKey: LHCXLFBGKSFXEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.45, ALogP 3.16, HBA 7, HBD 1, PSA 106.15, QED 0.52
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: MKNWMFNXCVCFLZ-ZSOIEALJSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 3.21, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QOZRHSJQMFPLSD-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 363.42, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1
InChIKey: BEXWSKNRHHXTRK-ITCMONMYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 3.2, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): CCn1cnc2sc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2c1=O
InChIKey: HSNLMXNAMXJLIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.56, ALogP 4.29, HBA 7, HBD 0, PSA 71.58, QED 0.42
Compound (SMILES): Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: NCHCGISPCBKUDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.47, ALogP 4.84, HBA 6, HBD 1, PSA 74.55, QED 0.47
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QBRJYEBDYOZYDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: NKTXGJQCHFJKQJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.51, ALogP 6.51, HBA 5, HBD 4, PSA 139.07, QED 0.24
Compound (SMILES): CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1
InChIKey: JUMIAJFEKXTUFO-RGEXLXHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: OSZIPIZACJAHAR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 309.33, ALogP 3.48, HBA 5, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(NCc2ccco2)n1
InChIKey: ARCWJYWFAIPVSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.31, ALogP 4.38, HBA 5, HBD 1, PSA 60.18, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1
InChIKey: GSADNJOZEXKTBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.47, ALogP 4.2, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C
InChIKey: WAQUXPJQQQNVKP-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 330.37, ALogP 3.55, HBA 6, HBD 1, PSA 81.43, QED 0.74