lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCO)c1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CCC3
InChIKey: SELHUGVIDVJWPG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 426.57, ALogP 4.53, HBA 8, HBD 1, PSA 75.28, QED 0.36
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)C1
InChIKey: KVWDCSJFVIPRLD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.48, ALogP 2.98, HBA 5, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)Nc3ccccc3)cc12
InChIKey: XWEZGHRORYUNNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.47, ALogP 5.38, HBA 4, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O
InChIKey: LDVQVRMEYZYBNL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.6, ALogP 4.8, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CCn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc2c1=O
InChIKey: YASNQFJBYHTGIZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.43, ALogP 3.36, HBA 7, HBD 1, PSA 80.9, QED 0.44
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)ccc1c23
InChIKey: KNFAFDWZNXLQKN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.49, ALogP 3.32, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C
InChIKey: AIVSDNRSXTYKDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.44, ALogP 2.34, HBA 4, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIKey: YOQAQGYFHAHOCG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.54, ALogP 2.79, HBA 7, HBD 1, PSA 92.09, QED 0.69
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccncc3)no2)cc1
InChIKey: DXPSEJAAAVTTGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cccs1)CC2
InChIKey: CPTBEHARMMXWAR-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 289.4, ALogP 3.32, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccn4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: KALFNGHUYAZTDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.56, ALogP 3.97, HBA 6, HBD 0, PSA 63.37, QED 0.47
Compound (SMILES): Cl.Nc1ccc2c(c1)OC1(CCCC1)O2
InChIKey: UMLSTNVOWHQQSB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 2.31, HBA 3, HBD 1, PSA 44.48, QED 0.64
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: VWMVJTUMOMXODY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.68, ALogP 4.2, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: PPRMNGNTPVMKMO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.48, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: GOZKFNCDUGCHKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.28, ALogP 2.14, HBA 5, HBD 1, PSA 95.42, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: OZGSFMPJKVDQMY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.46, ALogP 2.18, HBA 10, HBD 1, PSA 109.62, QED 0.57
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1
InChIKey: LVZNJVZKRONOLU-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 380.44, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.53
Compound (SMILES): Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: DMIQORNXGBWZPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.61, ALogP 4.1, HBA 7, HBD 0, PSA 79.54, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: YMGUVTJMZDLHAP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.42, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)CC1
InChIKey: NSKQGIWOZYCRMP-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 540.69, ALogP 2.74, HBA 6, HBD 0, PSA 90.47, QED 0.58
Compound (SMILES): O=c1c2c(-c3cccs3)csc2ncn1-c1ccc(Br)cc1
InChIKey: HCUKXCWUDSINBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.3, ALogP 4.94, HBA 5, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)c1cccs1
InChIKey: WRJZGOHIGJSGJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(N)c1C(O)(CSc1nccn1C)C(F)(F)F
InChIKey: ZSLBQROBCCMFNI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 431.87, ALogP 3.69, HBA 7, HBD 2, PSA 81.89, QED 0.6
Compound (SMILES): COc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1O
InChIKey: AARKQWCTGNOAHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 4.43, HBA 4, HBD 1, PSA 35.94, QED 0.76
Compound (SMILES): Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: AUKSITNYAVYSEH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.95, ALogP 1.86, HBA 9, HBD 0, PSA 81.19, QED 0.46
Compound (SMILES): O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccn1
InChIKey: FESTVHJRVLGZMZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.31, ALogP 5.13, HBA 4, HBD 0, PSA 52.33, QED 0.2
Compound (SMILES): Clc1ccc2noc(-c3ccccc3)c2c1
InChIKey: MUHJZJKVEQASGY-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 229.67, ALogP 4.15, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)ccc1O
InChIKey: SYMWDHQZCMAQBC-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 3.77, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): Cc1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: HOGQMFQJKXASIC-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 363.51, ALogP 2.89, HBA 3, HBD 3, PSA 84.55, QED 0.43
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: GSTYVAHZDLGCBY-GOSISDBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 1.99, HBA 8, HBD 0, PSA 82.37, QED 0.6
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC
InChIKey: AZMNDTJDENERFS-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 458.31, ALogP 4.56, HBA 7, HBD 1, PSA 89.54, QED 0.5
Compound (SMILES): C=CCc1ccc(OCCCN2CCCC(C)C2)c(OC)c1.O=C(O)C(=O)O
InChIKey: JLPSHVKSQUROBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.45, ALogP 3.92, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(=O)N1CC(=O)N=C1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: HBQHPKOIOXLHHD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.55, ALogP 3.89, HBA 6, HBD 1, PSA 91.73, QED 0.64
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: CKHNXCJPGKBCQE-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 354.45, ALogP 4.09, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: JFTMWZCGZPOWHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.45, ALogP 3.44, HBA 4, HBD 0, PSA 63.18, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIKey: MCOQHIWZJUDQIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.1, ALogP 3.13, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1
InChIKey: UOLLCRSJMJDXRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.51, ALogP 3.2, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)c1cc([N+](=O)[O-])n[nH]1
InChIKey: BAYTWIDMJVOLMK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.25, ALogP 1.38, HBA 4, HBD 2, PSA 100.92, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: IWLCLFPYFSVKOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 4.59, HBA 6, HBD 1, PSA 69.56, QED 0.44
Compound (SMILES): CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: KWQWBZIGHIOKIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.34, ALogP 2.73, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PSSPDWIQHBRLCV-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 479.94, ALogP 3.8, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)OC)cc(OCC(=O)OC)c12
InChIKey: ZRYLCHARPWUEGC-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 364.35, ALogP 1.85, HBA 8, HBD 0, PSA 101.27, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: MTRAVDMFUGBQBM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.32, ALogP 3.38, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): O=C(O)c1cccc(COc2ccccc2Cl)c1
InChIKey: XRLOVVNQWKZVHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S
InChIKey: XKGCUGBFKRJHFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.42, ALogP 3.8, HBA 5, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): CCOc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: ZEASNDNRJFOYFA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.32, ALogP 3.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1csc2nc(=O)c3ccccc3n12
InChIKey: JSINNVANMOSFMN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.26, ALogP 2.22, HBA 4, HBD 0, PSA 34.37, QED 0.58
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1
InChIKey: HLHWHASXYPVRIC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  82.85 nM (pChEMBL 7.081999778747559)
Descriptors: MW 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): Cc1cn(CCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12
InChIKey: OLRCJSZPZCNILM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.46, ALogP 3.82, HBA 4, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: VLSJBPMBUFAVQO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.4, ALogP 2.97, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): c1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: KOCQCAWHAUJTLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.46, ALogP 3.51, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1
InChIKey: JOBFRIIMMLHILC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.36, ALogP 3.38, HBA 7, HBD 1, PSA 111.16, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)C(C#N)=C(SCC#N)N1
InChIKey: AVTVGYRYHXSOLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.51, ALogP 4.34, HBA 6, HBD 2, PSA 88.71, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cc(NC(=O)Nc3ccccc3Cl)c(C(=O)OC)s2)cc1
InChIKey: MLSCYUHWICRRFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.91, ALogP 5.9, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1
InChIKey: JWVUGDAVVSSDRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.56, ALogP 2.92, HBA 8, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: QLAXMEZKQIKSRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.5, ALogP 5.72, HBA 6, HBD 1, PSA 81.43, QED 0.35
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2F)nc1C
InChIKey: FLEXWLOYXRDOGU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.4, ALogP 2.5, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2ccc(C)cc2)cc1
InChIKey: BVCWUQWZSDUUFD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.45, ALogP 4.44, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(O)c1cc(/C=C/C(=O)c2cc(F)ccc2O)c2c(c1)COCO2
InChIKey: DYRKPVJVCHHSEL-HNQUOIGGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.29, ALogP 2.99, HBA 5, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): CCOCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: JPUUYSGXAUKBBU-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 347.42, ALogP 3.78, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)c1C
InChIKey: BZMXBHLBYNEVBH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.32, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc2nc(Cc3ccc(N)cc3)oc2c1
InChIKey: ZNLFWZMTRFKKRA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.29, ALogP 3.31, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: MJPNDTUCRKKJRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: RWCLZXWMZVFDKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 1.93, HBA 6, HBD 1, PSA 59.49, QED 0.67
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: UAIDNDFWTQHMOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.44, ALogP 3.63, HBA 9, HBD 0, PSA 102.92, QED 0.48
Compound (SMILES): CC(C)c1nnc(-c2ccc(Cl)cc2)c(N(C)C)n1
InChIKey: KDQRMYOLNICFSJ-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 276.77, ALogP 3.38, HBA 4, HBD 0, PSA 41.91, QED 0.86
Compound (SMILES): Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: MNLUCPGZFQUGOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.36, ALogP 1.91, HBA 9, HBD 2, PSA 128.24, QED 0.33
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: XSTYMHFOPXPAFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.48, ALogP 3.68, HBA 7, HBD 0, PSA 87.44, QED 0.53
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C)s1
InChIKey: YXQVGFLABKSHEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.36, ALogP 3.16, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3Cc4ccccc4C3)C2)cc1OC
InChIKey: NNUZPPALMZLMAV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.47, ALogP 3.77, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC)cc3Cl)CC2)cc1
InChIKey: FJLNRDTWGAXPMP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.95, ALogP 4.44, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
InChIKey: GAIVGINVGXHEIA-ZAAJWPAISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.98, HBA 5, HBD 0, PSA 69.67, QED 0.41
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCCC3)CC(C)(C)C2)n1.[I-]
InChIKey: AUTGLPRKKVJDOW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.48, ALogP 3.35, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIKey: PKYGVMMTJWVTTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.46, ALogP 1.34, HBA 9, HBD 1, PSA 113.39, QED 0.37
Compound (SMILES): Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: JFJKOAHMOHTJTL-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 301.74, ALogP 3.27, HBA 4, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N4CCOCC4)nc32)cc1
InChIKey: LPQZMHYDAXBTSG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.36, ALogP 1.02, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
InChIKey: OLGJJTOCWHXNFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.29, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1cc(F)ccc1F
InChIKey: ZUWMLLBCCWILHM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.46, ALogP 4.76, HBA 3, HBD 1, PSA 53.92, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: CFMFQLDZFQUFTR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cn1c(S)nnc1-c1cc(Br)ccc1O
InChIKey: SLYDYXWQQJZQFZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9919 nM (pChEMBL 5)
Descriptors: MW 286.15, ALogP 2.24, HBA 5, HBD 2, PSA 50.94, QED 0.79
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)C1CCC1
InChIKey: UKHWNMKXRMDKND-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 260.36, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cnccn2)n1Cc1ccco1
InChIKey: WROROKAJBZNXPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.41, ALogP 3.81, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1
InChIKey: ZQVUKCJMIUJAHT-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 333.84, ALogP 4.74, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C(O)C1Nc2ccc([N+](=O)[O-])cc2C2C=CCC12
InChIKey: FVGRNYLHBYNHAI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 260.25, ALogP 2.13, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): CC(C)c1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: SCVIEKSPQXBHBD-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 370.48, ALogP 4.95, HBA 5, HBD 1, PSA 76.84, QED 0.81
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: GUPQHFCGTFAJMZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.43, ALogP 2.97, HBA 8, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: JIUWZCSLRWYYBP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.39, ALogP 1.96, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIKey: XAEOODXOZXGHIU-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 415.4, ALogP 3.08, HBA 7, HBD 0, PSA 91.67, QED 0.48
Compound (SMILES): O=c1oc2ccccc2n1CSc1nc2ccccc2s1
InChIKey: BRHLUJVLPMNGRC-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 314.39, ALogP 3.95, HBA 6, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1
InChIKey: AQTYMDRQZSCWPQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 320.35, ALogP 3.25, HBA 4, HBD 1, PSA 66.57, QED 0.79