lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1
InChIKey: SQPPZNRXSLFSAD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.43, HBA 5, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)c2cc3ccccc3o2)s1
InChIKey: NXNBTCNGEWPFKW-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 381.48, ALogP 5.31, HBA 7, HBD 1, PSA 68.02, QED 0.36
Compound (SMILES): CCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: GZIFDVNAKHXPJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.53, ALogP 4.26, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccco2)on1
InChIKey: GELZXFQZAOXTDI-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 352.33, ALogP 3.57, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O
InChIKey: ATPSNASWFUFSMT-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 340.38, ALogP 4.22, HBA 6, HBD 0, PSA 48.03, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccn3n2)cc1
InChIKey: OOQFUDGMLSSZNX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.29, ALogP 2.6, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12
InChIKey: DWHZCHWSVPXJNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(SCCC(=O)O)nnc2-c2cccs2)c1C
InChIKey: CNGSFDONRCPXRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.48, ALogP 4.18, HBA 6, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UUTYPVHYRISWDI-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 457.58, ALogP 4, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: IYVAHKSWZJLZKP-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 328.8, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: OSIKBDFHNSRJFV-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 449.51, ALogP 3.6, HBA 6, HBD 2, PSA 93.15, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O
InChIKey: VMAQYWUMZIJZSM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.6, ALogP 5.9, HBA 6, HBD 1, PSA 71.25, QED 0.32
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: PHLZGTFMDLJGLR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.31, ALogP 4.08, HBA 4, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIKey: YTTVCUUADSPOAF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.12, ALogP 4.75, HBA 4, HBD 1, PSA 30.71, QED 0.62
Compound (SMILES): c1ccc(-c2noc(-c3cccnc3)n2)cc1
InChIKey: OSNJZOBBJYPFQR-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 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1
InChIKey: SZDPTXGDDAMOOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.56, ALogP 2.92, HBA 8, HBD 2, PSA 123.42, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1cc([N+](=O)[O-])ccc1F
InChIKey: NWGZTYBDGHMAFP-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10712 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.38, ALogP 3.42, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): CCc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: RFJZIXGPVVUVCV-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 353.86, ALogP 4.22, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)-c1nnc(Br)n1-c1ccccc1S2
InChIKey: QNGKNBIVDWWSJD-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 364.66, ALogP 4.81, HBA 4, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: LYTVDYUKOGNMQZ-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 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.9, ALogP 3.75, HBA 6, HBD 1, PSA 98.25, QED 0.57
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NCC1CCCCC1
InChIKey: VJTYXYHEDHOHEI-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 318.2, ALogP 2.25, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): Cc1ccc(/C=C(/C#N)C(=O)NC(C)c2ccccc2)o1
InChIKey: XOMBGKSEBIATEF-GDNBJRDFSA-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 280.33, ALogP 3.37, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: YJKRQBMQBKASEP-JJIJXQAVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.36, ALogP 2.96, HBA 7, HBD 1, PSA 114.42, QED 0.48
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc3c(c2)OCO3)C1=O
InChIKey: KQDDWXNOHKMGJJ-QXRPCXSHSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 90915 nM (pChEMBL 4.039999961853027)
Descriptors: MW 358.35, ALogP 2.12, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: PVNLGCGIXHUGOR-MHWRWJLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.24, ALogP 3.78, HBA 6, HBD 2, PSA 125.92, QED 0.26
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: BLSYXXBTQASBNP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: PPOCAUADNLDSIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.22, ALogP 4.16, HBA 5, HBD 0, PSA 53.23, QED 0.7
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1
InChIKey: TZMNHBQLXROXCJ-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 345.37, ALogP 5.01, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1
InChIKey: VFXUMXFXIIIBLO-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 324.34, ALogP 2.42, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cccnc1
InChIKey: ZGMWTFYPCGMYNJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.8, ALogP 4.72, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIKey: AVLVKMUKWOULKR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)c2cc(C)oc2C)c1
InChIKey: DPLCITNNLCKMOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 2.95, HBA 6, HBD 0, PSA 74.97, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1
InChIKey: NKBUJKMUIIBTSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.49, ALogP 4.13, HBA 6, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)c2ccn(C)n2)c1
InChIKey: PFZUPKRISONTCC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.25, ALogP 1.68, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIKey: YXKXHGQWYNXLGM-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 345.79, ALogP 4.1, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): Cc1cccn2cc(CNc3ccccc3)nc12
InChIKey: VRFFRUWZLFHPAD-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 237.31, ALogP 3.25, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Fc1ccc(-n2nnnc2S)cc1N1CCCC1
InChIKey: IEWRIQZTHLJNLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 1.69, HBA 6, HBD 1, PSA 46.84, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)cc1
InChIKey: TWRYPGHRVDFOOG-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 403.39, ALogP 3.94, HBA 6, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)c1
InChIKey: LGPSGVUVTSJALL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 5.52, HBA 3, HBD 2, PSA 53.43, QED 0.39
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(C)c([N+](=O)[O-])c2)cc1.Cl
InChIKey: SSVCQZZHSZSBDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.4, ALogP 4.33, HBA 4, HBD 2, PSA 76.76, QED 0.28
Compound (SMILES): Cc1ccccc1NN=C(N)S
InChIKey: YRABENKRWXQGMK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 181.26, ALogP 1.57, HBA 2, HBD 3, PSA 50.41, QED 0.28
Compound (SMILES): O=c1cc(NCc2ccccc2)nc2n1CCCS2
InChIKey: BLJHJUMEWLBWGM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.35, HBA 5, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCCCOC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: UEWCTIWISWJQKZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.3, ALogP 2.53, HBA 5, HBD 2, PSA 79.65, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: UAVZHNLWRFYHRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.23, ALogP 3.68, HBA 5, HBD 1, PSA 83.14, QED 0.36
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S
InChIKey: XAVAXEJERNGXLG-XCMCHEKJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.5, ALogP 4.29, HBA 5, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1ccc(C2=C(N)c3ccccc3C2=O)cc1
InChIKey: GRRVQHAWHJWKLV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.29, ALogP 2.72, HBA 3, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: FOVXCIPEAIIQEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 319.41, ALogP 1.66, HBA 3, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)c(OC)c1
InChIKey: VUNHQTYMWNVBKZ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.32, ALogP 1.8, HBA 6, HBD 1, PSA 82.45, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1
InChIKey: LYADTDZOYMGHCZ-SFQUDFHCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.94, ALogP 4.29, HBA 6, HBD 0, PSA 75.35, QED 0.59
Compound (SMILES): Cc1cccnc1N(C(=O)Nc1ccccc1)C1=NCC(C)(C)S1
InChIKey: AJNJBGBVWVCWBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 4.31, HBA 4, HBD 1, PSA 57.59, QED 0.89
Compound (SMILES): COc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: VRVMAUYZMWAGEO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.44, ALogP 3.92, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1cccc(Cl)c1
InChIKey: DAUBZOOJQHNQKK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.9, ALogP 1.99, HBA 6, HBD 2, PSA 102.2, QED 0.6
Compound (SMILES): NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: ZYGWFTGHRLCDGP-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 296.17, ALogP 2.95, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cc1ccc2nc(-c3ccsc3)c(NC3CCCC3)n2c1
InChIKey: XJBXGAYVPSWJFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C(C)C)s2)c(OC)c1
InChIKey: YQJWACDYFWSYHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)N1C
InChIKey: JUIRAEASJSVJBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.42, ALogP 2.3, HBA 8, HBD 2, PSA 137.13, QED 0.48
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: CHBWSDSQAQZRKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.64, ALogP 4.04, HBA 5, HBD 2, PSA 112.65, QED 0.48
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1
InChIKey: PWJJIPLEGRVLQL-RVDMUPIBSA-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 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.54, ALogP 4.07, HBA 6, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): Cc1ccc(SC/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIKey: FSMNISRCKNJUDB-SDXDJHTJSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 335.43, ALogP 4.47, HBA 5, HBD 1, PSA 61.84, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: YZPJUVSKXVLDHD-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 201.31, ALogP 3.86, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(=O)c1c(C)nn(CC(O)COc2ccc3c(c2)CCC3)c1C
InChIKey: JNWKHNANKUHZDT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.41, ALogP 2.63, HBA 5, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): CSc1nnc(-c2ccccc2SC)o1
InChIKey: AMTPJRJZDXYZLP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.34, ALogP 3.18, HBA 5, HBD 0, PSA 38.92, QED 0.77
Compound (SMILES): CN(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIKey: VGQNNZAKPVUEGN-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 392.89, ALogP 3.3, HBA 7, HBD 1, PSA 85.17, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1
InChIKey: XLECGXWXLVJPQO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 2.8, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O
InChIKey: FIMUHFBHAOIHPF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.49, ALogP 3.84, HBA 4, HBD 0, PSA 71.52, QED 0.62
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QXGTZBMCOCKDTG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.42, ALogP 4.89, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2ccccc2)o1
InChIKey: RLESMLWWGMYSAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.36, ALogP 4.05, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): Cc1sc2nc(CSc3nc4ccccc4s3)nc(O)c2c1C
InChIKey: NEJYSCRVTKCDKC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.5, ALogP 4.92, HBA 7, HBD 1, PSA 58.9, QED 0.53
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)Nc3nccs3)n2)c1
InChIKey: FGCTVHYPFJQCBH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 348.48, ALogP 3.7, HBA 7, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1
InChIKey: PJDOGGJKMHCKOR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.3, ALogP 2.57, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): CN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIKey: QGYIOTDJZSUIOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 3.21, HBA 5, HBD 1, PSA 56.36, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
InChIKey: WUEJTRNTDAFMKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.58, ALogP 2.29, HBA 9, HBD 2, PSA 132.44, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(Cc4ccc(OC)c(OC)c4)o3)cc2)cc1
InChIKey: YFBHMVSAAVDNCB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 402.45, ALogP 5.02, HBA 6, HBD 0, PSA 66.61, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: WWBPPUWBGWVORT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.55, ALogP 3.48, HBA 7, HBD 1, PSA 93.01, QED 0.47
Compound (SMILES): Clc1ccc(C2Nc3ccccc3-n3cccc32)cc1
InChIKey: OFPIJKLMMOTYBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.76, ALogP 4.65, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): CC(=O)Oc1ccccc1C1=NN(C(=O)/C=C/c2ccccc2)C(c2ccccc2)C1
InChIKey: NBHUZZWIEJRLIX-WUKNDPDISA-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 410.47, ALogP 5, HBA 4, HBD 0, PSA 58.97, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)C=C(C)C)cc1Cl
InChIKey: IOWZEZBIDPWUQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.7, ALogP 3.25, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: NTUNLURRMZEDLA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 468.9, ALogP 6.77, HBA 4, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cccs1
InChIKey: UWGNHWSPIFQVMW-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 348.45, ALogP 3.03, HBA 7, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): CCc1[nH]c(O)nc1C(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: FQONFQXCFYXGGW-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 294.38, ALogP 2.52, HBA 4, HBD 2, PSA 83.05, QED 0.91
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccc2nccnc2c1
InChIKey: CDUAAQYLKYPZPG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.35, ALogP 4.2, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1[As](=O)(O)O
InChIKey: RANIJPHIVXVUEN-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.05
Compound (SMILES): COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIKey: NOHHIFIARCVQIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.32, ALogP 3.04, HBA 5, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): Oc1nccc(SCc2ccc(Cl)cc2Cl)n1
InChIKey: SBLFGWABFBUIIW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.17, ALogP 3.78, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Br)o1
InChIKey: DXEGYHYXEIIENQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCC2=CCCCC2)cc1
InChIKey: COCAZRZVVAWYJH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.47, ALogP 4.45, HBA 3, HBD 2, PSA 50.69, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1
InChIKey: MPKZIIPROLVIOF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.47, ALogP 5.59, HBA 4, HBD 2, PSA 74.16, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: SWINKHGANXBBSL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 5.39, HBA 5, HBD 2, PSA 87.83, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)no2)cc1
InChIKey: KEBNRBJQVWICNV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 3.17, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): N#C/C(=C\Nc1ccc2c[nH]nc2c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WORZBQPKWIVCIP-NTEUORMPSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 377.86, ALogP 5.32, HBA 5, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: LKFARCIUSZIGKW-ZHACJKMWSA-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 353.38, ALogP 3.38, HBA 4, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: LEGGIMPVMPAEQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.51, ALogP 3.29, HBA 7, HBD 0, PSA 82.35, QED 0.42