lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1F
InChIKey: ITFFQBXHYNFEIP-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 333.19, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cc(C)c(SCCc2ccncc2)c(C)c1
InChIKey: CBODGGAJHIGZCR-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 257.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1
InChIKey: RRJWPBGPQDJXIS-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 273.3, ALogP 3.81, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): COc1ccccc1CC(=N)NO
InChIKey: OEXWNUSXRCKEQM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 180.21, ALogP 1.19, HBA 3, HBD 3, PSA 65.34, QED 0.37
Compound (SMILES): COC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIKey: MGWDFPMQSBZYOA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.33, ALogP 2.54, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1
InChIKey: OPRUUGYGBCIQJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.48, ALogP 3.86, HBA 8, HBD 1, PSA 103.55, QED 0.41
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: QDSAUAYLEAXGNJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.51, ALogP 3.97, HBA 7, HBD 1, PSA 106.03, QED 0.42
Compound (SMILES): CCc1ccc(NC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: IORXJRSIJHADJJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.46, ALogP 3.05, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCOc1c2ccc(C(=O)N[C@H](C)C3CCCCC3)cc2nn1CCOC
InChIKey: ZWWSSORPFHFYDR-OAHLLOKOSA-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 373.5, ALogP 3.78, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: APZSBJRRARGXHH-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 325.8, ALogP 4.57, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Clc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: GNYVZJXAVMJYCL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.85, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1
InChIKey: CKMFZIOFJKDCSS-VQHVLOKHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.31, ALogP 5.06, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1
InChIKey: PNUHDZWBMXXNTE-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 3.28, HBA 7, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: XRLXFTGPUWBHNF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.25, ALogP 1.74, HBA 5, HBD 3, PSA 129.77, QED 0.41
Compound (SMILES): C[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1
InChIKey: VIXNZROKITWYPY-CLJLJLNGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 556.67, ALogP 6.91, HBA 8, HBD 0, PSA 79.88, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1
InChIKey: VTMVPNKJUHVFQZ-LCYFTJDESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.9, ALogP 3.87, HBA 6, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): Br.Cc1cc(C)nc(NC2=NC(=O)CS2)n1
InChIKey: CYLFMEHUKRKHCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.27, ALogP 1.13, HBA 5, HBD 1, PSA 67.24, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CSC1CCCCO1)C(=O)NN
InChIKey: JGYLWJRNTLNAQJ-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 466.6, ALogP 1.86, HBA 7, HBD 4, PSA 131.78, QED 0.25
Compound (SMILES): N#CCc1ccccc1[N+](=O)[O-]
InChIKey: YPRFCQAWSNWRLM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 162.15, ALogP 1.66, HBA 3, HBD 0, PSA 66.93, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIKey: FQXIHYRHMIGVLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 4.41, HBA 7, HBD 0, PSA 71.97, QED 0.4
Compound (SMILES): CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Br
InChIKey: KXYJASNTVPFYHG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.28, ALogP 4.72, HBA 5, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: DAQROKUPQZDWMJ-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 297.4, ALogP 3.92, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Br)cc1
InChIKey: QNHWYAAUKFUXPJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.14, ALogP 2.43, HBA 6, HBD 1, PSA 86.48, QED 0.91
Compound (SMILES): Cn1c(=O)c(C(=N)NOC(=O)c2ccccc2)cn(-c2ccccc2)c1=O
InChIKey: ZJPDKPZNTSCQPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.36, ALogP 1.22, HBA 7, HBD 2, PSA 106.18, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: XZQIUHNVLOXAEJ-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 435.42, ALogP 2.54, HBA 8, HBD 1, PSA 108.11, QED 0.47
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: VPPQPKBTJDRNGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.34, ALogP 2.69, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: AHQFAZSZCZGVNZ-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 406.39, ALogP 4.12, HBA 6, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1
InChIKey: WDQOOMQENINOOH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.66, ALogP 5.91, HBA 5, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COC(=O)c1c(C)nc(O)nc1SCc1ccc(C#N)cc1
InChIKey: FMTOAQZSNSXYPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.44, HBA 7, HBD 1, PSA 96.1, QED 0.53
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: BGFZFKGFSKRVJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.35, ALogP 2.08, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1C
InChIKey: QOHYXAYPOATJTA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.31, ALogP 1.36, HBA 6, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: VXJGPQPIHWCJNM-OFSOJUDTSA-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 577.52, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: FQFINRPDRFGBPJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9580 nM (pChEMBL 5.019000053405762)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 1, PSA 81.47, QED 0.62
Compound (SMILES): Oc1c2nc3ccc(Br)cc3c-2ncn1CCCn1ccnc1
InChIKey: DPRLTJGEJIKFNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.23, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.6
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1
InChIKey: KKQROYSEEWKXQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 552.15, ALogP 5.46, HBA 8, HBD 2, PSA 104.29, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)c1nc3ccccc3nc1n2C
InChIKey: WLPPFFUTPHYQPQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 277.33, ALogP 3.67, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1C
InChIKey: NTWOBHLAJXQJRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.49, ALogP 2.05, HBA 5, HBD 1, PSA 78.41, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CSCc2ccccc2F)o1
InChIKey: RSESNYYJKLUSQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.29, ALogP 3.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIKey: OTRVAKSISOIZBM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.52, ALogP 5.29, HBA 8, HBD 0, PSA 78.86, QED 0.32
Compound (SMILES): CC(O)CN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: PUINGQKYNLOEAA-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 289.36, ALogP 1.19, HBA 6, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1
InChIKey: CXWKZOYGNSXIKL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.36, ALogP 3.79, HBA 3, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NCc2ccccc2)cc1
InChIKey: OFOUACCKYLXMOD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.48, ALogP 3.68, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): CSc1nsc(SC)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: MJHNUHGVMRGDNT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.89, ALogP 4.49, HBA 5, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIKey: OGLNQJYJSZKXKP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.46, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): Nc1cccc(N/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: ZETJNZDCRAVGQK-OQLLNIDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.34, ALogP 1.98, HBA 5, HBD 3, PSA 104.53, QED 0.44
Compound (SMILES): CSc1cccc(NC(=O)c2ccccn2)c1
InChIKey: PVCREHXNQFOJCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.32, ALogP 3.06, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C
InChIKey: RJVGAHBYZTUEIS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.87, ALogP 4.19, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)NCc1ccco1
InChIKey: KBNLOBOCCFTOIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.41, ALogP 2.18, HBA 7, HBD 1, PSA 85.84, QED 0.82
Compound (SMILES): Cn1c(O)cc(=O)nc1SCC(=O)NC(C)(C)C
InChIKey: BAVQOGSYTRLPHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 0.49, HBA 6, HBD 2, PSA 84.22, QED 0.62
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(F)cc3F)sc21
InChIKey: LMUHSGPJTTZBGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.3, ALogP 4.18, HBA 4, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1
InChIKey: JFUFURNMLIXMKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.31, ALogP 0.77, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1-n1cccc1C(=O)O
InChIKey: NRKPDVFOFHNVAS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.21, ALogP 1.87, HBA 3, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIKey: JHMKMQFKWGEFCT-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 356.38, ALogP 1.61, HBA 8, HBD 1, PSA 149.99, QED 0.7
Compound (SMILES): CC(NC(=O)c1ccc2ccccc2n1)c1ccc(Br)cc1
InChIKey: ZWPLXEBGYZGYMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.24, ALogP 4.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nc2sc3c(c2c1=O)CCCC3
InChIKey: SGIBBERNQFCRNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 4.46, HBA 8, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): CCOc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br
InChIKey: IYQSSWRKMCKAKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.32, ALogP 3.82, HBA 3, HBD 3, PSA 62.72, QED 0.29
Compound (SMILES): Cn1ncnc1SCc1cn2cccnc2n1
InChIKey: MJCSCGJNWJDNSP-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 246.3, ALogP 1.15, HBA 7, HBD 0, PSA 60.9, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nccnc2c1
InChIKey: CCYGKHCLMFAAPX-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 307.31, ALogP 2.65, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)cc1
InChIKey: KYLGLLYWMOMOPQ-AATRIKPKSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.66, ALogP 5.23, HBA 8, HBD 3, PSA 129.71, QED 0.36
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3Cl)sc2n1
InChIKey: SLFZKYXGPCDCMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497, ALogP 5.07, HBA 7, HBD 1, PSA 74.25, QED 0.42
Compound (SMILES): CCOc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: BNGOHMKFOIOFSS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 4.75, HBA 4, HBD 3, PSA 82, QED 0.47
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C1C
InChIKey: GGXAALFNHOXMQN-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 398.46, ALogP 3.63, HBA 5, HBD 2, PSA 97.64, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: UILXWMNQUXJHST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.41, ALogP 4.22, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIKey: WDXXTHDTZIGUAR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 567.36, ALogP 7.08, HBA 5, HBD 0, PSA 53.77, QED 0.17
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1
InChIKey: SIPZTURKENZOSR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.54, ALogP 3.78, HBA 5, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Cl.O=C(CC1=NC2(CCCC2)Cc2ccccc21)N1CCOCC1
InChIKey: QFLFDNCMIIWLSC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.41, ALogP 2.59, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2
InChIKey: FOEVXYGXVGBVKD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 263.37, ALogP 5.36, HBA 2, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: SFIYCVMXQGQIRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 3.63, HBA 5, HBD 1, PSA 60.81, QED 0.8
Compound (SMILES): CCN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HIBRVMYYTMPOMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.42, ALogP 1.4, HBA 7, HBD 2, PSA 123.19, QED 0.57
Compound (SMILES): NC(S)=NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: JCALOUXLTTVDSF-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 551.67, ALogP 0.71, HBA 8, HBD 2, PSA 143.96, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: OTYWQKLBAFKSLO-ZHACJKMWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.37, ALogP 3.88, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCCC3=CCCCC3)c3ccccc3c2=O)cc1
InChIKey: PVXRHUPLVMLTSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.53, ALogP 3.13, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: JFKSONUOPGJIKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.49, ALogP 3.91, HBA 5, HBD 0, PSA 49.15, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c1
InChIKey: VUGCAMSIPFUOSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.52, ALogP 5.01, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc3c2N1CCC3
InChIKey: YBOVNPCKRGXAOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.39, ALogP 2.23, HBA 5, HBD 1, PSA 109.62, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1
InChIKey: ZFMJKTTZSLCSEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.48, ALogP 2.52, HBA 4, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): c1coc(CNc2[nH]cnc3nncc2-3)c1
InChIKey: KWGOKOFSPBXMSX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 215.22, ALogP 1.51, HBA 5, HBD 2, PSA 79.63, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)CCN1C(=O)COc2ccc(C)cc21
InChIKey: HFIVERBXALGHJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 2.44, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1
InChIKey: NVBWYTAPNPZWJA-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 356.38, ALogP 4.11, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c(C)c1OC)CC2
InChIKey: ILJTXKNIYLUOKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 3.59, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: HLPISYQACRGDDO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.38, ALogP 4.02, HBA 7, HBD 1, PSA 99.62, QED 0.51
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc4c(c3)OCO4)c(O)nc2c1
InChIKey: WTHUDRJFAXPKLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 2.95, HBA 5, HBD 2, PSA 80.68, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1
InChIKey: QQVJWKCKUMWPNS-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 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XLTSEMRSMZTFGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.97, ALogP 2.08, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccc(F)cc2)no1
InChIKey: RGXQSTAXYTZFAH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.37, ALogP 4.85, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Cc1cc(C)n(CC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIKey: XZZCLOQOKWDMGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 4.33, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIKey: DRGGAPRTRQLDIS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.6, ALogP 2.77, HBA 6, HBD 1, PSA 112.86, QED 0.5
Compound (SMILES): Cc1c(C)n(C(=O)CSc2nc[nH]n2)c2ccccc12
InChIKey: DOQBIKMAONJCGW-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 286.36, ALogP 2.81, HBA 5, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl
InChIKey: KZGJNSSPDGETOV-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 287.81, ALogP 3.04, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CC(C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: DJPVGDDXCJKAOT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.43, ALogP 4.74, HBA 3, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1OC
InChIKey: MLIFRKPNGRYUGC-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 425.47, ALogP 2.81, HBA 9, HBD 1, PSA 103.78, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)OC(C)C(=O)c2cc(C)c(C)cc2C)o1
InChIKey: FLWJVTNUVQIXHS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.35, ALogP 3.94, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2C2CC2)cc1OC
InChIKey: XCAJTRICEMIUNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.52, ALogP 3.69, HBA 4, HBD 0, PSA 59.08, QED 0.7