lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CN1CCOCC1)N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: IQVMELOWKLSPFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 1.22, HBA 5, HBD 0, PSA 48.91, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIKey: UVLVAFANFCKVPZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.4, ALogP 3.1, HBA 6, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3CN(C)C)nc3ccccc23)c(OC)c1
InChIKey: ZJQQLWSTQJUERH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): Nc1ccc2oc(-c3cccc4ccccc34)nc2c1
InChIKey: NCQQMVULPNMPEH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.3, ALogP 4.23, HBA 3, HBD 1, PSA 52.05, QED 0.52
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc(-c2cccc(C)c2)nc2cc(=O)[nH]n12
InChIKey: VOMBTGQPVRWWRJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 3.88, HBA 7, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1
InChIKey: KXXOGNDRUKPRHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 541.4, ALogP 4.12, HBA 6, HBD 3, PSA 136.59, QED 0.18
Compound (SMILES): CCOC(=O)c1cnn(-c2sc(C(=O)OCC)c(C)c2C(=O)OCC)c1N
InChIKey: TZMPQQGAEGSKMO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 2.35, HBA 10, HBD 1, PSA 122.74, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1
InChIKey: YKAFBQRMJLHRNK-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 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 74.83, QED 0.46
Compound (SMILES): CCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: BAMQKBCGVRSMBR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.34, ALogP 2.33, HBA 6, HBD 2, PSA 84.92, QED 0.65
Compound (SMILES): O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F
InChIKey: BZHVHXZAEKAEFI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.51, ALogP 3.49, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIKey: OQQCEJZJBGRXMD-GDNBJRDFSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.39, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: QIPXNMMIXYFVJH-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 374.55, ALogP 2.88, HBA 4, HBD 1, PSA 39.15, QED 0.82
Compound (SMILES): O=C(NCCOc1ccccc1)c1cncc(Br)c1
InChIKey: KVBQDTRSTBREPJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.17, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1ccccc1N=C(N)Nc1nc(O)cc(C(F)(F)F)n1
InChIKey: XPBUUPJVSVUKQE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.27, ALogP 2.27, HBA 5, HBD 3, PSA 105.65, QED 0.59
Compound (SMILES): O=C1c2ccccc2NC2(CCCCC2)N1N=C1CCCCC1
InChIKey: IUPDPJRJVKUPMI-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 311.43, ALogP 4.53, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CCCNS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: IQDOVHXGXXVXLW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.45, ALogP 1.61, HBA 7, HBD 2, PSA 123.42, QED 0.52
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)nc2)CC1
InChIKey: LHTZXZRGWUCQCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 0.98, HBA 6, HBD 0, PSA 77.06, QED 0.72
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccccn1
InChIKey: OPKVGDMWKYWGTK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.35, ALogP 2.69, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): COCc1n[nH]c2c1C(c1ccccc1OC)C(C#N)=C(N)O2
InChIKey: NSVUTDRGIZQVRW-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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 312.33, ALogP 1.78, HBA 6, HBD 2, PSA 106.18, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(CN3CCCCCC3)CC2)cc1
InChIKey: ZFQFKFDFSILTPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.51, ALogP 4.21, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1csc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZQNBHCCCWOPFRJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.37, ALogP 2.11, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: UNPLEVIDJAECMC-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 506.7, ALogP 2.25, HBA 8, HBD 0, PSA 91.64, QED 0.53
Compound (SMILES): COCCN=C(S)Nc1ccccc1Cc1ccccc1
InChIKey: USHUKBHRSMQVKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 3.62, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cc1c(O)ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c1O
InChIKey: JXHPEVKZXHUCST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.29, ALogP 1.89, HBA 5, HBD 2, PSA 94.91, QED 0.67
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1OC
InChIKey: FDEWUQADCXNEKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)N3CCC(C)CC3)CC2)c(=O)c2sccc21
InChIKey: XJJKPRWZMAFMGN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.67, ALogP 4.65, HBA 6, HBD 0, PSA 64.31, QED 0.52
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)cc1Cl
InChIKey: VZBGRYRNJPFHPR-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 421.97, ALogP 4.32, HBA 3, HBD 1, PSA 27.74, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)C1
InChIKey: VCOLOLNVBBVUIG-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 501.05, ALogP 3.44, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1cccc(C)c1
InChIKey: AYOWALXCPABADM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.55, ALogP 5, HBA 5, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)s3)c2C(N)=O)C1
InChIKey: SSUOGOIICPVMOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.91, ALogP 3.33, HBA 6, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LCZOHVIOAGKGAD-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 403.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: WPPQCGYTXQLEKO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 3.63, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): [Br-].c1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1
InChIKey: RBONHSSHAICNQY-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 279.39, ALogP 3.54, HBA 2, HBD 0, PSA 8.81, QED 0.65
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)c3cccc(Cl)c3)C2)s1
InChIKey: HNXLCJHEFANYFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.87, ALogP 4.2, HBA 4, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIKey: ZDUVVAWZLCQKSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2598 nM (pChEMBL 5.579999923706055)
Descriptors: MW 332.24, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCc1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1
InChIKey: QZPQHLSEBQWYAB-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 364.43, ALogP 3.21, HBA 6, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CO
InChIKey: ZJRUTGDCLVIVRD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.62, ALogP 1.3, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1OC
InChIKey: NZMIFPMJFMWVLN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 3.19, HBA 8, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: VOECGSZDDVHXTQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N
InChIKey: JXYJAMSDODKMJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.47, ALogP 3.83, HBA 6, HBD 1, PSA 78.1, QED 0.5
Compound (SMILES): COc1c(O)nc2ccccc2c1N
InChIKey: DNCVUWHEFAUUOB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.2, ALogP 1.53, HBA 4, HBD 2, PSA 68.37, QED 0.72
Compound (SMILES): CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1
InChIKey: MRVOLROFARYWNX-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 287.3, ALogP 1.86, HBA 7, HBD 0, PSA 85.01, QED 0.73
Compound (SMILES): COCCNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)s1
InChIKey: BKGMLJGFVIUWGJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.56, ALogP 1.39, HBA 9, HBD 2, PSA 122.75, QED 0.31
Compound (SMILES): COc1cccc2c(=O)ccoc12
InChIKey: VLJQPDYLWJQNII-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 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(C)cc(=O)oc2c1
InChIKey: XZMIXWYSAYXQPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 1.95, HBA 6, HBD 0, PSA 82.81, QED 0.47
Compound (SMILES): CN1C[C@@H]2C(c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: BRGCYPGKUKJPHW-LDCMCYFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.53, ALogP 5.68, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c(=O)c2ccc(C)nc21
InChIKey: LLKAVXSVEUWBQJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.28, ALogP 3.83, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): Cc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: MTZLTVBNJSUIAE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.33, ALogP 4.07, HBA 2, HBD 0, PSA 14.16, QED 0.68
Compound (SMILES): CCOc1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIKey: WXMVTXZCGZUYMA-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 359.43, ALogP 4.56, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: GEXQSVJTIOAQTN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.71, ALogP 3.54, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(C(=O)c1ccc(F)cc1)n1cc(Cl)ccc1=O
InChIKey: NTEDXMITGVZKML-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.85, ALogP 3.72, HBA 4, HBD 0, PSA 59.38, QED 0.46
Compound (SMILES): COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12
InChIKey: RYBLPNKTEASIEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.35, ALogP 3.1, HBA 5, HBD 1, PSA 68.52, QED 0.69
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccccc2SC)S(C)(=O)=O)cc1OC
InChIKey: RYKIBQFGLQKCSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 2.83, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
InChIKey: KZUOLEDMGFKECT-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.87, ALogP 3.29, HBA 5, HBD 0, PSA 67.67, QED 0.71
Compound (SMILES): CCCc1cc(C(=O)OC)c(NC(=O)c2cc(C)on2)s1
InChIKey: ZFAQJZYMFHJFKU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.36, ALogP 3.04, HBA 6, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CCN(Cc1ccccc1)c1ccccc1
InChIKey: HSZCJVZRHXPCIA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.31, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)N1CCN(c2ccccn2)CC1
InChIKey: CVFWMSRKARBRNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.51, ALogP 2.13, HBA 7, HBD 0, PSA 84.22, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1
InChIKey: VNWBDVTYPWIZNC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.36, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIKey: WWNHSUWRGQPVLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.34, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccc(O)cc3)on2)no1
InChIKey: YZGRGHHNOONHPJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.26, ALogP 2.6, HBA 6, HBD 2, PSA 101.39, QED 0.77
Compound (SMILES): CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccccc1
InChIKey: LZIGMMFJFOMEJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.46, ALogP 3.68, HBA 4, HBD 0, PSA 53.76, QED 0.66
Compound (SMILES): Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
InChIKey: OQEFVYJWPPDBGS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.41, ALogP 2.91, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: FYVOLBKHJNCECQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.57, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1
InChIKey: KSURVSRNDFRWGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.42, ALogP 3.36, HBA 6, HBD 0, PSA 61.94, QED 0.53
Compound (SMILES): CC1CCN(C(C)C(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: QQIQLTFYGFCSGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.45, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(O)cc(C)c1C#N
InChIKey: WMRRNVCIDRAAMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.33, ALogP 1.58, HBA 7, HBD 1, PSA 100.28, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PIULBZSENAIQJZ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  62110 nM (pChEMBL 4.206999778747559)
Descriptors: MW 438.44, ALogP 4.01, HBA 6, HBD 3, PSA 121.28, QED 0.42
Compound (SMILES): CC(C)CNC(=O)O
InChIKey: PFDJIMKTGBPMEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 117.15, ALogP 0.91, HBA 1, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1Cl
InChIKey: MNEDLYCZFZBYAF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.84, ALogP 5.7, HBA 2, HBD 1, PSA 42.24, QED 0.66
Compound (SMILES): CCC(CO)NC(=O)c1cc2c(s1)CCC2
InChIKey: MUFGRXBUEGFOEJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 239.34, ALogP 1.74, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1
InChIKey: LBJFXIBNNRPDFW-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 365.43, ALogP 3.94, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1Br
InChIKey: UJFCGWRFQFDDSC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.28, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: UMPSYXKQERCAFQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.45, ALogP 2.68, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(SCc2ccc(F)cc2)nc2ccncc21
InChIKey: DAJGSEWTGCSOFX-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 5.06, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): Cl.c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3ccccc23)cc1
InChIKey: LMKQKGSROVKPDH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.54, ALogP 4.56, HBA 5, HBD 1, PSA 44.29, QED 0.51
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2)N=C(S)N1C
InChIKey: RLSOWXJJZQEWFN-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 304.42, ALogP 3.18, HBA 4, HBD 1, PSA 41.9, QED 0.69
Compound (SMILES): C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OC
InChIKey: SKGMDYGVFXGBIS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.35, ALogP 3.57, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cncn1
InChIKey: HWNJOJRSDAWOAC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.93, ALogP 4.08, HBA 6, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3C2c2cccc(O)c2)cc1
InChIKey: PMQLVWLSAHBGMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.5, ALogP 4.72, HBA 6, HBD 2, PSA 104.75, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: BCNPFDVOGKEMCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.53, ALogP 4.23, HBA 8, HBD 1, PSA 90.1, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)cc1OC
InChIKey: LRLDULUCGHXVLI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 519.99, ALogP 3.97, HBA 7, HBD 1, PSA 99.52, QED 0.34
Compound (SMILES): CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1
InChIKey: XYLYMKRFLDNOMG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.85, ALogP 4.65, HBA 6, HBD 1, PSA 55.21, QED 0.65
Compound (SMILES): COc1cccc2oc3cc(-c4ccc5[nH]ccc5c4)ccc3c(=O)c12
InChIKey: SMFRTESAWGAGAJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.37, ALogP 5.1, HBA 3, HBD 1, PSA 55.23, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)cc1
InChIKey: UGPWOMSWEMIIJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 4.12, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccc(CCN(C(=O)c2cccc(F)c2)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: XFARBEKZRYUVSL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 476.5, ALogP 3.86, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)N(C)Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: IWXYMMAIXMCIEB-GICXQBJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.6, ALogP 5.29, HBA 5, HBD 1, PSA 84.94, QED 0.3
Compound (SMILES): C#CC[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O.[Br-]
InChIKey: DVNVYIJGBRCZLA-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.54, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.31
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C12NNc1ccccc1O2
InChIKey: VNYMEPQAFKNDRQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.26, ALogP 1.71, HBA 6, HBD 3, PSA 105.53, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(N3CCOCC3)c2)cc1OC
InChIKey: XFMLGKLJTUWRNQ-VQHVLOKHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.43, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C(S)=NCc2ccco2)cc1
InChIKey: JSMSFLZIQUECEV-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 274.35, ALogP 3.06, HBA 3, HBD 2, PSA 54.6, QED 0.51
Compound (SMILES): COc1cc(C(=O)/C=C/c2cccnc2)ccc1O
InChIKey: QWECOYPNOLERNY-GQCTYLIASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1nc2c(C)cc(C)cc2s1)C(F)(F)F
InChIKey: OKUNNLOTXMAFNP-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.37, ALogP 2.89, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIKey: DNKSEUHSFBABQQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.87, ALogP 3.66, HBA 5, HBD 1, PSA 80.12, QED 0.69
Compound (SMILES): Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F
InChIKey: LXTKQRJZROGECH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.28, ALogP 4.55, HBA 2, HBD 1, PSA 28.68, QED 0.33