lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: WSESYUXZVKVZCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.57, ALogP 4.77, HBA 7, HBD 1, PSA 88.33, QED 0.31
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: PSIXJUPVCCEAQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: MZEJIRYFUZJFCV-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 446.64, ALogP 5.81, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CCOc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1
InChIKey: QBDOUSNIZYEYLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.45, ALogP 2.82, HBA 7, HBD 0, PSA 60.37, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: YGJNHOURDAQBHG-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 393.4, ALogP 3.01, HBA 7, HBD 1, PSA 91.68, QED 0.67
Compound (SMILES): CCCC[n+]1ccc(-c2nc3c([N+](=O)[O-])cccc3[n-]2)cc1
InChIKey: QXYLNEOZDMNTIJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 296.33, ALogP 2.85, HBA 3, HBD 0, PSA 74.01, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)s1
InChIKey: BMVGUQCREHHWKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.49, ALogP 5.2, HBA 5, HBD 0, PSA 42.16, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCSCC1)CC3
InChIKey: IINKKXJCIUDGKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.47, ALogP 2.41, HBA 3, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): Cn1c(N=Nc2ccc(N3CCOCC3)cc2)[n+](C)c2ccccc21.O=S(=O)([O-])c1ccccc1
InChIKey: KTQLMISJFLNLOE-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 3.25, HBA 5, HBD 0, PSA 46, QED 0.54
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2cc1C
InChIKey: CVVDQLVTGBXMQM-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 337.38, ALogP 4.02, HBA 4, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
InChIKey: UHLYUZRAJFPGJJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.61, ALogP 5.97, HBA 5, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1
InChIKey: DWZRQJHEUIJPPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 4.06, HBA 9, HBD 0, PSA 107.85, QED 0.38
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: ICYNHFBKDCOUDJ-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.45, ALogP 4.69, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccccc1F
InChIKey: KBYKWNSBXURKHX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.3, ALogP 2.95, HBA 4, HBD 1, PSA 30.71, QED 0.81
Compound (SMILES): Cn1c(=O)[nH]c2nnc(-c3ccc(Cl)c(Cl)c3)nc2c1=O
InChIKey: YSWMTYDLIXKWAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.13, ALogP 1.39, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: GXQLGINPZALWGA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.67, ALogP 4.05, HBA 5, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OMRZEVYJERGSOR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.53, ALogP 3.14, HBA 5, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(NC(C)=O)ccc21
InChIKey: XAXLWFBCWOMDRI-LNVKXUELSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.48, ALogP 2.82, HBA 7, HBD 1, PSA 91.15, QED 0.68
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1
InChIKey: CUPIFGLBRUQBSG-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.28, ALogP 1.64, HBA 6, HBD 1, PSA 118.4, QED 0.26
Compound (SMILES): COc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: MYOCHEYTNYRZMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: FMGFHCCXNIHBRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.89, ALogP 2.41, HBA 5, HBD 1, PSA 89.54, QED 0.64
Compound (SMILES): CN(C)c1ccc(CNc2ncnc3sccc23)cc1
InChIKey: XQMDGOXBTHVWSK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.39, ALogP 3.37, HBA 5, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: ZVGCSAQIFPTPAJ-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 272.31, ALogP -0.07, HBA 7, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): CCOCCn1c(COc2ccccc2)nc2ccccc21
InChIKey: KDTWEOKINZTFPX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.65, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: FARMGZOKGMKZCG-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 432.46, ALogP 2.6, HBA 8, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: SACUENXDHFAEFE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 277.41, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCOCC1
InChIKey: USPWFJXZYJSGPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.44, ALogP 3.18, HBA 5, HBD 2, PSA 96.74, QED 0.59
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CFPDHOQNLVULIM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(F)c3)nc3cncnc32)c1
InChIKey: BHQYLDYTFJKICA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.36, ALogP 3.05, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIKey: ARRWVANWYKVRSD-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 356.46, ALogP 3.83, HBA 8, HBD 0, PSA 82.52, QED 0.64
Compound (SMILES): Fc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)cc1
InChIKey: ZNXMBDFSVCVSTI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.4, ALogP 5.05, HBA 2, HBD 1, PSA 32.17, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21
InChIKey: KQOICCGPGCHYFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.53, ALogP 3.44, HBA 8, HBD 1, PSA 111.72, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIKey: VZACJKLXQJTVFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 5.98, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(NNc1ccc(C2CCCCC2)cc1)C(O)(c1ccccc1)c1cccs1
InChIKey: GHIYVFSXQCCCID-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.55, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): COc1cc(-c2nnc(-c3cccs3)o2)cc(OC)c1OC
InChIKey: WHNGDECKALAFCR-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 318.35, ALogP 3.49, HBA 7, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIKey: JTBQIFVNTKWECA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.47, ALogP 3.31, HBA 6, HBD 0, PSA 85.53, QED 0.65
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIKey: UHWYLOHCKOVBFW-YRNVUSSQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.14, ALogP 2.78, HBA 4, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: MONFQIMOODLDQU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.53, ALogP 2.54, HBA 7, HBD 1, PSA 80.34, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)CC1
InChIKey: BAUHRDHHERHKGT-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 397.28, ALogP 2.46, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1ccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCC3)cc1
InChIKey: DRPYRKMZIFCUIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.42, ALogP 3.44, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccoc1C
InChIKey: TZEXIGLDSOUIOV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.53, ALogP 4.22, HBA 9, HBD 1, PSA 95.07, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(C2NS(=O)(=O)N=C3CCCCCN32)cc1
InChIKey: HFAFFKANHPJHCW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 324.36, ALogP 1.72, HBA 5, HBD 1, PSA 104.91, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1
InChIKey: SFKOSZOYPSOFIF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.58, ALogP 2.9, HBA 7, HBD 1, PSA 101.07, QED 0.61
Compound (SMILES): Cc1cc(O)c(C(c2cccc(F)c2)N2CCC(C)CC2)c(=O)n1Cc1ccco1
InChIKey: RLSVKWBWUSRTCQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.49, ALogP 4.46, HBA 5, HBD 1, PSA 58.61, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(O)cc(O)nc23)c(OC)c1
InChIKey: HPEICIGLBWLNLO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.38, ALogP 4.96, HBA 7, HBD 2, PSA 84.7, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccccc1NC(=O)NC
InChIKey: INCYWRMYZYGPFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.25, ALogP 1.19, HBA 2, HBD 4, PSA 82.26, QED 0.61
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1
InChIKey: FETGTADJWBXPAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.57, ALogP 4.49, HBA 8, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
InChIKey: PYTRNXVWUCEWPD-TWGQIWQCSA-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 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
InChIKey: HKOYNBAGOQDKCG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.43, ALogP 3.63, HBA 5, HBD 0, PSA 57.53, QED 0.59
Compound (SMILES): CCc1c(C)sc(NC(=O)OC)c1C(=O)N1CCCCC1
InChIKey: DTQAWNDSGCAZEY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 = 54647 nM (pChEMBL 4.260000228881836)
Descriptors: MW 310.42, ALogP 3.42, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1ccc(SCn2nnc3ccccc3c2=O)c(C)c1
InChIKey: DYWKIVFIGFWBAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 3.16, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Clc1ccccc1CN1CCSCC1
InChIKey: ZCSOOSSGZBVQFR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.76, ALogP 2.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)c1ccccn1
InChIKey: IDDKKPCMEWUYBH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1592.3 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.23, ALogP 5.39, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: DSXFDWWNKXCVIV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 440.41, ALogP 3.58, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1
InChIKey: VGWUXHLTKZAJRI-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 274.32, ALogP 1.95, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccnc2SC)CC1
InChIKey: QWXRLYLZSMIMDI-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 323.42, ALogP 2.15, HBA 5, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OC(=O)c1ccccc1
InChIKey: DAZQKQSJUMTKGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.35, ALogP 3.73, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: QABSANMQMALING-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 331.8, ALogP 2.71, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCOC)c(=O)c2cc1OCC
InChIKey: WBCIAHUEWFZRQG-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 338.43, ALogP 2.89, HBA 6, HBD 1, PSA 65.48, QED 0.59
Compound (SMILES): N#CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2
InChIKey: LNICWXVJNSREIV-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 413.55, ALogP 4.94, HBA 5, HBD 0, PSA 58.68, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: ZPIQTKFMNQCPAX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.56, ALogP 3.83, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): Cc1c(Nc2cc(N3CCCC(C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: ISNDZBHOIDJLRT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.5, ALogP 3.91, HBA 10, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Nc1nccnc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: CJRFNNMEFCDKAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.46, ALogP 1.03, HBA 8, HBD 2, PSA 144.58, QED 0.66
Compound (SMILES): CCCOC1CCCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)C1
InChIKey: QKRIUMSRESXBPR-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 399.54, ALogP 3.99, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3nc21
InChIKey: DFTKAPQWXBEJOB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 25715 nM (pChEMBL 4.590000152587891)
Descriptors: MW 284.24, ALogP 2.59, HBA 4, HBD 0, PSA 46.34, QED 0.75
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: ZQRPTUWOEBVAFY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.24, ALogP 1.81, HBA 5, HBD 1, PSA 63.31, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCC3)ccc21
InChIKey: BMZHQIUWTADJER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 1.66, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIKey: OGCVGDICTLSPMO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.72, ALogP 3.63, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTZNBFQWMQHKP-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 270.29, ALogP 2.57, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CNC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: KLUFAKZRCDROLR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.32, ALogP 2.17, HBA 5, HBD 2, PSA 78.92, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: SPHWOEIHDLNOAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: KLOILKVMEUFDEC-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 434.54, ALogP 2.47, HBA 6, HBD 1, PSA 77.59, QED 0.64
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: GSBQTPRMYPOLSO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 467.59, ALogP 1.63, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): C1CCN=C(Nc2nc3c(s2)CCCC3)CC1
InChIKey: GHUOKLVMULNZKL-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 249.38, ALogP 3.41, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CCCCc1cc(=O)oc2cc(O)ccc12
InChIKey: BPCUVPFNRWFFIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.25, ALogP 2.84, HBA 3, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc12
InChIKey: FJMOGFANZMUVGS-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 471.99, ALogP 5.41, HBA 5, HBD 1, PSA 67.18, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: LKHOSQNUTJPPBI-IEESQIRDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.5, ALogP 3.05, HBA 5, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(CC(C)C)C2)C1
InChIKey: HFCAOQMJFHGRGW-SFHVURJKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.45, ALogP 2.88, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: PKXIHIBAQGCPAB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.37, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: UMFXFFXEZJGCBW-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 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2cccnc21
InChIKey: OJZPANNMVJWRFD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
InChIKey: NDXOATUNXVCPTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)Oc3ccccc32)c1
InChIKey: YOYRJRDZVIQYKO-JBASAIQMSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 524.67, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1
InChIKey: FCEVPKDAWILUQM-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 361.81, ALogP 2.94, HBA 5, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIKey: HRCVKNGPGJITCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1
InChIKey: OKMAODFZGKOCAH-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 306.39, ALogP 2.57, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCSc1nnc2ccccn12
InChIKey: JIKWXEVILBCLRY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.59, ALogP 5.06, HBA 8, HBD 1, PSA 85.59, QED 0.29
Compound (SMILES): CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: OVOJYWUNBMEBPF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.57, ALogP 3.66, HBA 11, HBD 3, PSA 132.02, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: QFGVFILLDPMYFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.28, ALogP 4.66, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)c(C)c1
InChIKey: HYOMKBGNJNFZII-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 364.47, ALogP 4.41, HBA 5, HBD 1, PSA 57.06, QED 0.88
Compound (SMILES): CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: VRGQEZHUWJGTSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.39, ALogP 2.56, HBA 6, HBD 1, PSA 60.91, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(C)cc1
InChIKey: ADIMOWRGNKKUGJ-FOCLMDBBSA-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 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.51, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(F)c1
InChIKey: WUBVOKGXZIFEJZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1C
InChIKey: HAUUEJYWPQJHCJ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.36, ALogP 3.6, HBA 5, HBD 1, PSA 76.49, QED 0.58