lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C(S)=NCc1ccccc1)c1ccccc1
InChIKey: OLSXMGRYDOUQJU-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 284.43, ALogP 4.39, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2C(=O)C[C@H](O)C(F)(F)F
InChIKey: JVSPILBDVWXPBS-RQRRPJBTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 4.89, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: MOBLNHJUDWDHKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 2.78, HBA 6, HBD 2, PSA 107.82, QED 0.42
Compound (SMILES): CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NHZAZEIBAHLLOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.33, ALogP 5.03, HBA 6, HBD 0, PSA 73.31, QED 0.51
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIKey: XNDIEOGKDXWSBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 2.77, HBA 7, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: GTVNZVKQNVNOHK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.42, ALogP 2.16, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: ZCKYJMNTKMDVJY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.94, ALogP 5.93, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): CCSc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: OJZRHNKMJKSJPS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.4, ALogP 2.82, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)NC2=O)c(OC)c1
InChIKey: KPUQMTBSQVKNOJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.26, ALogP 0.23, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): O=C(O)c1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LUFJOPHUENGNNB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.73, ALogP 3, HBA 5, HBD 1, PSA 89.26, QED 0.6
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1
InChIKey: VMGJVBNJZQORNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(OCC2CCCO2)cc1
InChIKey: ZJIHAOIPHJHVTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 2.6, HBA 5, HBD 2, PSA 80.68, QED 0.89
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3ccc(Br)o3)c2n1
InChIKey: PILPZUFXYCXLAR-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 331.17, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1
InChIKey: AWLYQSFQMMAEBO-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 426.47, ALogP 2.21, HBA 9, HBD 0, PSA 114.64, QED 0.46
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIKey: WTDRTWDLEWGWSV-NTUHNPAUSA-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 282.3, ALogP 1.67, HBA 4, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCl
InChIKey: IAPJRCFFOMMGON-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): COc1cc(/C=C2/SC(NS(=O)(=O)Cc3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: KFCKWSNPKIIHAM-RQZCQDPDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  76140 nM (pChEMBL 4.118000030517578)
Descriptors: MW 463.49, ALogP 2.7, HBA 8, HBD 1, PSA 137.2, QED 0.38
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)cnn2c1C
InChIKey: IEERSKHYYZMTDX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 3.12, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCOCC1
InChIKey: FVAXXNRTCIAFNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.48, ALogP 2.38, HBA 7, HBD 0, PSA 111.75, QED 0.43
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: LYCRHQCHXFXFRE-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 532.62, ALogP 4.26, HBA 7, HBD 0, PSA 102.87, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1
InChIKey: CTISDXBSPUOFGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.33, ALogP 4.75, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12
InChIKey: OYYOAIKNBTYXHP-FMIVXFBMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.93, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)C2CC=CCC2C(=O)O)ccc1NC(=O)c1ccccc1
InChIKey: RDAAAODXZHZNMQ-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 378.43, ALogP 3.85, HBA 3, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1
InChIKey: QKZUXQNNTSYVHY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.37, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: IJWSBPAAGDPLBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.16, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.95
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCCN1CCOCC1
InChIKey: BPDOQEVIGIOSMC-DTQAZKPQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.4, ALogP 2.21, HBA 7, HBD 1, PSA 121.64, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)NCc1ccccc1F
InChIKey: ZAAXYWHRAGBIFS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.31, ALogP 2.75, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIKey: PBYFFKOPWSEESC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 327.41, ALogP 3.02, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): C/[N+]([O-])=C\c1ccc2cccc(O)c2n1
InChIKey: RSUJKVFIFBVKPR-NTUHNPAUSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 11830.95 nM (pChEMBL 4.929999828338623)
Descriptors: MW 202.21, ALogP 1.5, HBA 3, HBD 1, PSA 59.19, QED 0.33
Compound (SMILES): CN=C(S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1
InChIKey: XRBFZUAQWBIEEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.48, ALogP 4.16, HBA 5, HBD 1, PSA 71.1, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: BJDSDQVBYPKJSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 3.42, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(O)nc2cc1OC
InChIKey: SVMOVBCYHYYSAG-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 466.94, ALogP 3.18, HBA 7, HBD 2, PSA 109.19, QED 0.5
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(O)c2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: HACXRSOETIMJGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.46, ALogP 5.44, HBA 6, HBD 2, PSA 84.34, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)NN=C(S)Nc2ccc(Br)cc2)cc1
InChIKey: BKZFXMZTOBJLJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.29, ALogP 3.43, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: CXVNHDXHEBHBOW-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 313.36, ALogP 4.59, HBA 3, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIKey: OLUAWHMDIIAERJ-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 381.39, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CCOc1c(Cl)cc(C(=O)NCCN2CCCCC2)cc1Cl
InChIKey: WZWVHFXBDWSRHH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.27, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: BNRISRPMTTUVGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 566.71, ALogP 4.44, HBA 8, HBD 0, PSA 92.28, QED 0.28
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1
InChIKey: JFMKBGUOSQCWRR-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 357.42, ALogP 3.5, HBA 6, HBD 0, PSA 63.39, QED 0.53
Compound (SMILES): c1ccc(-c2cnc(-c3cccnc3)o2)cc1
InChIKey: CFEYMTMIFIDHRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.25, ALogP 3.4, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PIHDGGYLZNCTSK-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 368.84, ALogP 1.94, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: OMJTYZGZLCBXTA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.33, ALogP 2.28, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: WZCRIXHXOZJYDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.62, ALogP 2.47, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)NCC3CCCO3)cc21
InChIKey: JLEIUWDADZVDCT-NDENLUEZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.49, ALogP 3.84, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(C#N)cc4)c3)cc(=O)oc2c1
InChIKey: UCNJFFOBOKGALS-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 383.4, ALogP 5.02, HBA 5, HBD 0, PSA 72.46, QED 0.46
Compound (SMILES): CN1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: WRBKUDLAXQGFDS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.44, ALogP 2.4, HBA 4, HBD 1, PSA 31.64, QED 0.8
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OTONTOJFRVRVFQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.39, ALogP 5.93, HBA 4, HBD 1, PSA 56.03, QED 0.4
Compound (SMILES): CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1
InChIKey: BLLWGMRZQQEFGW-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 436.95, ALogP 3.97, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1nccs1
InChIKey: SQSYWSNRCDOEAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.49, ALogP 3.09, HBA 5, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)ccc3ccccc32)c1
InChIKey: INJYEFMPHBLQAI-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 265.31, ALogP 3.06, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccccc1
InChIKey: YDOVRSCDXFZOSJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.82, ALogP 4.36, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(Cc2cn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: GTYTYTWRUVYJFL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.41, ALogP 5.1, HBA 3, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): O=C(CSc1nc(O)nc(-c2ccc(Cl)cc2)n1)Nc1cccc(Cl)c1
InChIKey: VYNAMHOZGALHLW-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 407.28, ALogP 4.28, HBA 6, HBD 2, PSA 88, QED 0.61
Compound (SMILES): C=CCN(C(=O)CN1CCOCC1)c1nc(C)c(-c2ccccc2)s1
InChIKey: JLIUVOCCKANAPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.48, ALogP 2.97, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): Cc1occc1C(=O)NC1CCCc2ccccc21
InChIKey: YMYIVAPIPDPHMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCc3ccccc3C2)cc1
InChIKey: KXNUISJJBNGNMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.56, ALogP 3.17, HBA 7, HBD 0, PSA 80.98, QED 0.6
Compound (SMILES): CSc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1
InChIKey: YJFVNNCYAHNNJN-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.48, ALogP 3.59, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCCCN=C(S)NNC(=O)CCn1cc(C)cn1
InChIKey: BHVPORGALVOMEH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 283.4, ALogP 1.29, HBA 4, HBD 3, PSA 71.31, QED 0.24
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2CCc2ccccc21.O=C(O)C(=O)O
InChIKey: PTJNUKWOLZYADY-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 398.51, ALogP 3.67, HBA 4, HBD 0, PSA 39.68, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N2CCOCC2)cc1Cl
InChIKey: SZRLNRBMMZNPHJ-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 497.98, ALogP 4.34, HBA 5, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OKPMUDINUSUCGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 490.36, ALogP 5.73, HBA 5, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): Cc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)c1
InChIKey: YHVITRONKIXUGL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.5, ALogP 3.6, HBA 5, HBD 2, PSA 94.88, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1C
InChIKey: VCFAFNQNMXHBBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 0.27, HBA 9, HBD 1, PSA 119.31, QED 0.67
Compound (SMILES): O=c1cc(O)c2ccccc2s1
InChIKey: XPSUDKVCLBDZFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.21, ALogP 1.97, HBA 3, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: GNYOUHWUDGSUDL-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 389.48, ALogP 3.39, HBA 7, HBD 0, PSA 77.69, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(C)c(NC(=O)c3nsc4ccccc34)c2)c1
InChIKey: QJWWHZOXVZIDOY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.54, ALogP 4.8, HBA 6, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): COc1cccc(-n2c(C)nn(CCOc3ccccc3)c2=O)c1
InChIKey: YSKICCAUOGTEPO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.37, ALogP 2.43, HBA 6, HBD 0, PSA 58.28, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1
InChIKey: GBMPPWUWLNAWOS-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 415.5, ALogP 5.13, HBA 7, HBD 1, PSA 81.93, QED 0.33
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)N1c2ccccc2CC1C
InChIKey: CBINALUJVPNVDJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.51, ALogP 3.51, HBA 3, HBD 1, PSA 35.91, QED 0.85
Compound (SMILES): CCOc1cc(-c2nc3cc(C)ccn3c2NCC2CCCO2)ccc1O
InChIKey: QGNJLXUVJSXHCE-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 367.45, ALogP 4, HBA 6, HBD 2, PSA 68.02, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2nn(C)c(C)c2Cl)cc1
InChIKey: WVGMLLDEEJVRGJ-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 337.84, ALogP 2.73, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)N2CCOc3ccc(Cl)cc32)cc1
InChIKey: NCOXRDPGZYVMCP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.76, ALogP 3.78, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COCCNc1nc2nonc2nc1N1CCCC1c1nccs1
InChIKey: MQWICONKKSQACM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.4, ALogP 1.87, HBA 10, HBD 1, PSA 102.09, QED 0.67
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C
InChIKey: YRCHOZNCPNOXAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.37, ALogP 3.71, HBA 3, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIKey: MFFMRMPVNKICLC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.51, ALogP 2.42, HBA 6, HBD 2, PSA 114.71, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1
InChIKey: LBGBGSUDHPMNAM-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 349.41, ALogP 2.88, HBA 4, HBD 2, PSA 92.7, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: ICXGLAMFYQCRQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 3.76, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2c(N=Nc3cccc(Cl)c3)c(N)nn2c1N
InChIKey: KSNMBISZDFJVRR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.78, ALogP 3.14, HBA 9, HBD 2, PSA 133.25, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1
InChIKey: UXLFREPXNFMPMB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.95, ALogP 5.19, HBA 5, HBD 1, PSA 69.29, QED 0.43
Compound (SMILES): CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2sc(Cl)cc21
InChIKey: HYAWBAOKRJJPEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.94, ALogP 3, HBA 5, HBD 2, PSA 94.19, QED 0.65
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2sccc2C)C1
InChIKey: ZCXSIECAMXSXOC-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 294.46, ALogP 3.14, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1
InChIKey: ZPDSDYOIJDQICI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.63, ALogP 4.41, HBA 7, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1ccc2c[nH]nc2c1N=C(N)S
InChIKey: LQPCWEQFFNPLCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.27, ALogP 1.75, HBA 2, HBD 3, PSA 67.06, QED 0.38
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: ZFFBSDUCRQSNGQ-VAWYXSNFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: HRKHVNBKAKFINO-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 348.45, ALogP 3.92, HBA 8, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)NCc1ccco1
InChIKey: DUJRFSMSUOMGFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.34, QED 0.8