lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: PAQNCIRKVOBURI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.01, ALogP 4.96, HBA 3, HBD 2, PSA 61.77, QED 0.37
Compound (SMILES): Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIKey: HXIQYSLFEXIOAV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.55, ALogP 6.46, HBA 3, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCN(CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1)c1ccccc1
InChIKey: FPINGFDOQFIVJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.04, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(OC)c(C)c2C)c(OC)cc1Cl
InChIKey: QTCAKMPBKAQAHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.87, ALogP 3.78, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: MJMINEQRVVTMDR-NTEUORMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.43, ALogP 2.19, HBA 6, HBD 2, PSA 117.84, QED 0.77
Compound (SMILES): NC(=O)c1c(-c2cccs2)csc1N
InChIKey: AOKUOQRFZXRQBM-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 224.31, ALogP 2.16, HBA 4, HBD 2, PSA 69.11, QED 0.82
Compound (SMILES): O=C(NC1=Nc2cccc3cccc(c23)N1)c1ccccc1
InChIKey: PJKBIJNPOJPHAR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 3.68, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: IHOWGNSDOKKWMZ-DHZHZOJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89209 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.45, ALogP 3.83, HBA 5, HBD 2, PSA 93.5, QED 0.34
Compound (SMILES): COc1ccc(OC)c(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1
InChIKey: CQFJZOFIFSPGIB-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)CC1
InChIKey: WRORGQPCSCCUKP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.62, ALogP 3.75, HBA 6, HBD 0, PSA 83.05, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccccc1
InChIKey: FOLFRFSOJLKHEX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1)CCCC2
InChIKey: RNYVSAQJXGHDNK-VAWYXSNFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.37, ALogP 4.16, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): COC(=O)C1(C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: GVWDKKAWYUMJQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.12, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3c(C)cccc3[nH]2)cc1
InChIKey: RIBKETWOOPIARR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.5, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1ccc2nc(S)cc(C)c2c1
InChIKey: QJOREMQVRSZILB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1
InChIKey: GKMUUHYWBISGJY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1
InChIKey: FLNOUSWYPHZPIM-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 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIKey: RGTWFRXCPCACFQ-WIOPSUGQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.46, ALogP 2.99, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1
InChIKey: QXQLCSXVBMGGPK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.53, ALogP 2.72, HBA 8, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)c(OC)c1
InChIKey: MSELVEFUVDXEPF-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.44, ALogP 4.27, HBA 6, HBD 0, PSA 53.05, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=NN=C(Nc2ccc(F)cc2)SC1
InChIKey: BZFDNEJCXXAXHN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.41, ALogP 4.53, HBA 4, HBD 2, PSA 52.54, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIKey: UKZJDOOPVCRGNT-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 409.93, ALogP 3.48, HBA 7, HBD 2, PSA 83.2, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3ccc(Cl)cc3)cc2)c(C)c1
InChIKey: HLDFWPIEUAKEQL-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 30730 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.04, ALogP 5.88, HBA 4, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): CCCCn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: RDGQGMCEYQMXJG-ZHACJKMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 4.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1
InChIKey: XGPLRSIDIREMQJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.41, ALogP 3.94, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21
InChIKey: LKXRGCHIXZTUBX-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 315.38, ALogP 3.65, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2C2CCCC2)cc1
InChIKey: ICBSLLZHARYRNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.46, ALogP 4.65, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: RAEBUDFWDUCFPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.63, ALogP 3.54, HBA 9, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): CN(C)CCCNc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: DRIZMJQNTPKFOD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 385.94, ALogP 4.71, HBA 5, HBD 1, PSA 45.46, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: FHJRWKYRXYSYAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): O=c1sc(N2CCN(c3ccccc3F)CC2)nc2ccsc12
InChIKey: GVUCYWVVMBUGNJ-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 347.44, ALogP 3.18, HBA 6, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1cccc(CN2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: OOMXPVHDUGIAIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 2.07, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: VFRCKVKSFAWEDR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.43, ALogP 2.84, HBA 8, HBD 1, PSA 128.02, QED 0.6
Compound (SMILES): N#CSCSC#N
InChIKey: JWZXKXIUSSIAMR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 130.2, ALogP 1.37, HBA 4, HBD 0, PSA 47.58, QED 0.32
Compound (SMILES): CCCCc1nc(NCCNC(=O)c2ccco2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: QDUBBQJWXKRPQM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.56, ALogP 4.3, HBA 6, HBD 2, PSA 90.95, QED 0.63
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(-c3ccccc3)c2=O)c2ccccc21
InChIKey: JOCJGCWDGDIUSL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 3.33, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCN(C(=O)OCC)C2
InChIKey: QHTHNMDJMKFXPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.52, ALogP 2.72, HBA 7, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(S)Nc2cc(C)ccc2C)c(C)c1
InChIKey: IDHSZTFTRXJXJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.62, ALogP 5.35, HBA 6, HBD 4, PSA 125.73, QED 0.11
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C
InChIKey: MIGYRWMGCZAJGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.49, ALogP 4.86, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: HERHMTCBTODTJA-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 423.54, ALogP 4.38, HBA 9, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1
InChIKey: ZOJSZSDGBQWSAP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  99987 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: DTTDVOXGZPVSPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.42, ALogP 3.94, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1cc2n(n1)SC(Nc1cccc3ccccc13)N2
InChIKey: XEKHPLXJQNLFTE-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 3.66, HBA 5, HBD 2, PSA 41.88, QED 0.75
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIKey: IWVHKCRXQOTLCA-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 310.4, ALogP 2.87, HBA 7, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: QTTBVMQSTPRJPG-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.48, ALogP 2.8, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CC(=O)OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: NPEXHROGVLWPCE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 71784 nM (pChEMBL 4.139999866485596)
Descriptors: MW 360.42, ALogP 4.29, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: LAUPWPYCEYPSGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.53, ALogP 5.56, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIKey: FWYHMWQCWYBONJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 372.28, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIKey: SDFIOFKDADNBDN-BQYQJAHWSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.37, ALogP 3.74, HBA 4, HBD 1, PSA 66.03, QED 0.88
Compound (SMILES): Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1
InChIKey: XIGLYAHAKVWSOI-XDHOZWIPSA-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 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIKey: QXNGSBMMEOFHHP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.46, ALogP 3.76, HBA 7, HBD 1, PSA 83.78, QED 0.47
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-CMCURQENSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIKey: YCWGZOQLMYAVCA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.35, ALogP 1.63, HBA 7, HBD 0, PSA 93.05, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1
InChIKey: AKYJXNOSAQPJEJ-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 373.48, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JOVICWMEELTUTD-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 434.52, ALogP 4.87, HBA 7, HBD 1, PSA 82.18, QED 0.38
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: YOBPVVQQTXGMLH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.49, ALogP 2.14, HBA 8, HBD 1, PSA 106.52, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2cccc3ccccc23)C1=O
InChIKey: LXZQVWGFWHPFEY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 377.42, ALogP 3.96, HBA 4, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4cccnc4)cc23)cc1
InChIKey: XHIUGWIYYLIBEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.55, ALogP 6.15, HBA 6, HBD 1, PSA 82.57, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: YTPSFXZMJKMUJE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.32, ALogP 3.76, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)cn2ccccc12
InChIKey: UFZCVNIUMATMLR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.31, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CN1CCc2ccccc2[C@@H]1Cc1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: ACKAQJBYLPLIOW-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447, ALogP 6.58, HBA 3, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2
InChIKey: RLSMASSECQDNRN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: CWCMZMIKEMFOOK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1CCc1ccccc1
InChIKey: BJNGSBJHZVXNCB-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 275.78, ALogP 3.77, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21
InChIKey: NJUZTOKBEMMJLZ-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 326.36, ALogP 1.39, HBA 6, HBD 0, PSA 68.84, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1C
InChIKey: DHMMTAZAWKUGIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.46, ALogP 4.66, HBA 3, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccnc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: OVLOCCUXDZDXIE-FCHUYYIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(OC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: JZRUNVXEEVOSAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.52, ALogP 6.43, HBA 5, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): Oc1nc2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2
InChIKey: PGOHYRVPWXTGJJ-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.42, ALogP 4.09, HBA 5, HBD 1, PSA 46.26, QED 0.86
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C)c3n2)cc1
InChIKey: WILALIOBOFTYAC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 396.35, ALogP 3.47, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VVGCVXMDNGFGPP-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 285.3, ALogP 2.72, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1cccs1
InChIKey: HXIGHGWYYQERKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.25, ALogP 4.9, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1c(O)nc(C)c2c1CCCC2
InChIKey: MCVQZEIYWZQXKB-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.39, ALogP 3.88, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: AVGNSIGKRDWKBJ-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 399.29, ALogP 5.48, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): Fc1ccc(NC(S)=Nc2nccs2)cc1
InChIKey: ZFAMDCCGNXBKRF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.33, ALogP 3.31, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCc1n[n+](CC(=O)c2ccccc2)c(N)s1.[Br-]
InChIKey: RHIDORDLSHYXKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.33, ALogP 1.46, HBA 4, HBD 1, PSA 59.86, QED 0.66
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)c[n+]2c1CCc1ccccc1-2.[Br-]
InChIKey: UDZCFERVZJIKDU-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6733 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.45, ALogP 4.53, HBA 2, HBD 0, PSA 18.04, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MYDQEPXTTMQSHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: BOYQYHCLXOQWQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.81, ALogP 3.81, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1
InChIKey: HWIAAGPFXHCQJS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.47, ALogP 3.03, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: ZLDFFASYRNTXBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.47, ALogP 3.44, HBA 7, HBD 0, PSA 84.66, QED 0.67
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1
InChIKey: UEFWYRMGKZDOFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.57, ALogP 3.56, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-GVTUGOAOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: KPAQUKFYZZPXPH-ILBGXUMGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.51, ALogP 4.36, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
InChIKey: ISUCMNZRBYNLLZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 3.75, HBA 9, HBD 1, PSA 98.42, QED 0.34
Compound (SMILES): Cc1ccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: HUMXPASVXGPBQJ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: KXRZBTAEDBELFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CC(=O)NC1N=C(C)N(c2ccccc2)C1=O
InChIKey: SOHLDDMJMPDFDQ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 0.91, HBA 3, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O
InChIKey: SRIKEVHBJPZBFZ-YPKPFQOOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.44, ALogP 2.56, HBA 5, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c(O)c1Cc1ccccc1F
InChIKey: XGQXTEIQMSXMJF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.43, ALogP 3.13, HBA 7, HBD 2, PSA 97.98, QED 0.5
Compound (SMILES): COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: WGUNEXACBFLUET-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 460.53, ALogP 3.79, HBA 8, HBD 1, PSA 85.74, QED 0.45
Compound (SMILES): CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccco1
InChIKey: PBWAMMDVIMLGAN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.91, ALogP 5.94, HBA 5, HBD 1, PSA 78.93, QED 0.42
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCC3=CCCCC3)[n+]2[O-])cc1
InChIKey: VJNCCYQQDJEHCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.72, HBA 7, HBD 1, PSA 109.16, QED 0.27
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1
InChIKey: QIZLBSOCEJVBTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 1.9, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: JOQSDXLMQAHWIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.77, ALogP 4.02, HBA 5, HBD 1, PSA 73.59, QED 0.77
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIKey: ILBKHLJIVOZMET-YVLHZVERSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.36, ALogP 4.57, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: DCFSIJLWXJXSQC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52