lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)N(Cc1cc2ccccc2nc1O)c1ccccc1OC
InChIKey: QCULNVCECSDXOY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.39, ALogP 3.13, HBA 5, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1
InChIKey: XXVFEJQDQAFQBT-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 309.8, ALogP 4.52, HBA 5, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1
InChIKey: TYOZVDVBENUBDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: FPELRVRVQZJDHZ-YPKPFQOOSA-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 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIKey: OVQREBPMLKCTJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.53, ALogP 3.51, HBA 7, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): CC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: VCAFBCCJZFWGQQ-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 324.45, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: QTCHMYUMIDFOFV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.54, ALogP 1.88, HBA 10, HBD 0, PSA 94.84, QED 0.5
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: DZGFGFPYPBPWGW-DVECYGJZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.53, ALogP 5.05, HBA 6, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): CSc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIKey: RREMLVIQMMQLLV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.43, ALogP 1.85, HBA 5, HBD 0, PSA 61.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)nn2)cc1
InChIKey: QVGLNIYOAQWKCU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1OC
InChIKey: TUVGHTIWWLJDDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 493.54, ALogP 2.55, HBA 9, HBD 0, PSA 83.52, QED 0.39
Compound (SMILES): CN1CCN(C(=S)c2cn(CCOc3ccccc3)c3ccccc23)CC1
InChIKey: LPMSGNYCKHZKDM-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 379.53, ALogP 3.64, HBA 4, HBD 0, PSA 20.64, QED 0.63
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(Br)cc1
InChIKey: URXMYFHVWWBHJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.81, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2sc(Nc3ccc(F)cc3)nc2N)no1
InChIKey: XPRPNMUCWGKPIB-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 333.35, ALogP 3.16, HBA 7, HBD 3, PSA 106.07, QED 0.68
Compound (SMILES): OCC1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: HIXBRALZYPDXBM-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 341.48, ALogP 4.05, HBA 3, HBD 3, PSA 47.86, QED 0.45
Compound (SMILES): COc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC
InChIKey: HJAZVFFYCMPUHD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 250.26, ALogP 1.08, HBA 6, HBD 2, PSA 95.28, QED 0.84
Compound (SMILES): CNC(S)=Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: RLOYILWRARHJMJ-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 270.38, ALogP 2.16, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): S=C(NCCCN1CCOCC1)NCCCN1CCOCC1
InChIKey: DMJQQHJNZVGDJV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.5, ALogP -0.1, HBA 5, HBD 2, PSA 49, QED 0.48
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: ZLYPXKYAVPZGFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.75, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): C=CCN1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
InChIKey: ICCTZJXFYUCIOA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 3.62, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCN4CCCCC4C)n3)c(=O)oc12
InChIKey: PSYBZZMVOOQGIC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 512.63, ALogP 4.02, HBA 8, HBD 2, PSA 113.77, QED 0.39
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N
InChIKey: IGNZBKSODFTDHY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.26, ALogP 2.45, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIKey: BEPPXYSGSJDPQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.98, ALogP 4.56, HBA 5, HBD 1, PSA 109.62, QED 0.33
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC
InChIKey: RXWBBIDDMGYGBJ-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 382.38, ALogP 2.01, HBA 9, HBD 0, PSA 97.59, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LQMJDRDGHPWVOK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GHVNKFXAWRHKMP-FYJGNVAPSA-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 380.4, ALogP 3.92, HBA 3, HBD 1, PSA 66.48, QED 0.42
Compound (SMILES): Clc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1Cl
InChIKey: CENQALGCQDZJLK-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 306.16, ALogP 3.71, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1
InChIKey: SYMWRIYHMQTJMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccccc1OC
InChIKey: YTCIAWJRYPJVJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 3.92, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): CCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KTPGQAJYJIEEBR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.55, HBA 5, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC2CCCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: RDTHTQGALUCSMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 5.66, HBA 5, HBD 1, PSA 72.03, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: DHFVZTAYKYZIOL-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 416.55, ALogP 2.99, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: GTGKXQBMUAAJPI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.51, ALogP 4.73, HBA 4, HBD 4, PSA 109.4, QED 0.25
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)N3CCCC3)cc2c1
InChIKey: BELBPMXMKXFALD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 4.56, HBA 4, HBD 1, PSA 65.9, QED 0.65
Compound (SMILES): CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: JCOYWDAMLRGLRJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.29, ALogP 2.4, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): CCc1nc(S)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: YLEWYDPCWTZSBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.44, ALogP 4.36, HBA 3, HBD 1, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)c2cnccn2)cc1
InChIKey: JFXFGFPNLWUNGX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.44, ALogP 2.95, HBA 6, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): CCCCCn1c(CCCNC(=O)c2cccs2)nc2ccccc21
InChIKey: DXNVFOKLTUMITE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 355.51, ALogP 4.65, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1
InChIKey: CFLAIXWXKXQQEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.39, ALogP 4.05, HBA 5, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)NC3CCCC3)no2)c1
InChIKey: BNMBJFDSQKVZOG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.33, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-]
InChIKey: TVTCTCISBBTDSM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.47, ALogP 3.35, HBA 6, HBD 2, PSA 130.88, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: ACQGFTFZUQXGKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.39, ALogP 2.19, HBA 5, HBD 1, PSA 100.71, QED 0.9
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2sc(C)nc2C)CC1
InChIKey: IHVKNGIGSIIJLR-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 420.96, ALogP 4.44, HBA 5, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(O)nc(SCc2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: JLDONEFOBUEJOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.9, ALogP 3.93, HBA 6, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): Cc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1
InChIKey: ORTGSHLIGQAMLR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.7, ALogP 5.34, HBA 6, HBD 1, PSA 75.02, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: JSNNCQGVRDRQNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.43, ALogP 2.72, HBA 7, HBD 0, PSA 98, QED 0.64
Compound (SMILES): COc1cccc(C(=O)C[n+]2ccccc2C=NO)c1.[Br-]
InChIKey: DGFXOFLGBIFYEY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.3, ALogP 1.67, HBA 4, HBD 1, PSA 62.77, QED 0.3
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1
InChIKey: PXYGXHMRKFCXFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.45, ALogP 2.54, HBA 10, HBD 2, PSA 146.29, QED 0.4
Compound (SMILES): COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC
InChIKey: YQHPOSDABMOWAK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.37, ALogP 3.41, HBA 8, HBD 0, PSA 110.02, QED 0.34
Compound (SMILES): Cc1cc(C)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: FFSUCNQMFARDLC-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 237.31, ALogP 3.35, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: USMGJPPGRRWUIT-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 307.36, ALogP 3, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1ccc(CN(CCC(c2ccc(F)cc2)C2CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: JNSKNTVOPPTVCX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.59, ALogP 6.45, HBA 4, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): CCC(C)(C)C1CCC(=NN=C(S)Nc2cccnc2)CC1
InChIKey: ILRLMHZVQOFSEQ-ZHZULCJRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.49, ALogP 4.76, HBA 3, HBD 2, PSA 49.64, QED 0.36
Compound (SMILES): NC(=O)NC1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: UJQIICYQJSLJPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.73, ALogP 2.87, HBA 1, HBD 3, PSA 70.91, QED 0.73
Compound (SMILES): N#Cc1c(O)nc(S)nc1-c1cccc(Cl)c1
InChIKey: MZFWQIOXQSGSTC-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 263.71, ALogP 2.66, HBA 5, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): CCc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1
InChIKey: OYVUSKSAVUXUAZ-ALCCZGGFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.39, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCNC(=O)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: BPSBWFCKMLDGLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.46, ALogP 3.47, HBA 6, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(O)nc2S1
InChIKey: MTISMAGUQKTMPF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4400.92 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.86, ALogP 3.05, HBA 9, HBD 2, PSA 105.95, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1
InChIKey: CJCSLCOSUKQZRQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 405.53, ALogP 4.17, HBA 8, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1)c1ccccc1
InChIKey: IRZJZUGHPKIWPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.32, ALogP 6.21, HBA 3, HBD 2, PSA 71.34, QED 0.37
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(OC)c(OC)c2)n1
InChIKey: WLQDTBDHAVNKQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.37, ALogP 2.59, HBA 7, HBD 1, PSA 86.75, QED 0.82
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1
InChIKey: KIAFDVHXLYXOEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.36, ALogP 3.65, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: LHFHPCWQLUDMAB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.66, ALogP 3.86, HBA 5, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIKey: FYSJMBFGDRCTPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.38, ALogP 4.1, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1
InChIKey: HSUGOXXRYWVXCN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.56, ALogP 3.13, HBA 9, HBD 1, PSA 101.95, QED 0.35
Compound (SMILES): Cc1nn2c(-c3ccncc3)ccnc2c1Br
InChIKey: ZLIAJOXSNFHIAD-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 289.14, ALogP 2.86, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2cc(OC)ccc2OC)cc1
InChIKey: PVDAWCNWKZRJRK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.49, ALogP 3.47, HBA 7, HBD 1, PSA 94.53, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1
InChIKey: JCEOLWDWWAQMKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.59, ALogP 3.46, HBA 7, HBD 1, PSA 110.6, QED 0.5
Compound (SMILES): CCCNC(=O)c1noc2c1CCc1cc(OC)ccc1-2
InChIKey: MQKCSURFGWYBLU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: JVUSJLAVYNYOBV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.41, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2nc(SC)nc(O)c12
InChIKey: VFAXCFPSTDJQNU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.4, ALogP 3.9, HBA 8, HBD 1, PSA 94.43, QED 0.37
Compound (SMILES): N#Cc1ccsc1NC(=O)CCc1ccccc1
InChIKey: UTEZCAWRTZWNGV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 256.33, ALogP 3.19, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccco2)nnn1-c1nonc1N
InChIKey: QZAKIHCFBWFSFX-QNKGQHBXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.5, ALogP 2.27, HBA 11, HBD 2, PSA 153.49, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSC2c2ccccc2Cl)cc1
InChIKey: QVIQMERBPYXMKN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.92, ALogP 3.73, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1
InChIKey: IQUHGHQWGKQCCE-RMKNXTFCSA-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 375.48, ALogP 2.03, HBA 5, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIKey: SWJLTKXURNHVHE-NJHPPEEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.86, ALogP 4.3, HBA 5, HBD 0, PSA 69.67, QED 0.4
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIKey: DPXDKECZFATGGA-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 301.35, ALogP 2.72, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(O)nc(S)n2)cc1
InChIKey: AATNPSPOECSJBO-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.28, ALogP 2.15, HBA 5, HBD 2, PSA 55.24, QED 0.62
Compound (SMILES): COc1ccc(-c2nsc3c(SCC(=O)Nc4cc(C)ccc4C)ncnc23)cc1
InChIKey: VGMKZYYBDAMFNJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 436.56, ALogP 5.11, HBA 7, HBD 1, PSA 77, QED 0.33
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)NCC1CCCO1
InChIKey: GNGIQIAPKUNKOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.39, ALogP 2.56, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): COc1ccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)cc1
InChIKey: GJOZESNWWLBUGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 4, HBA 5, HBD 1, PSA 72.31, QED 0.71
Compound (SMILES): CCCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1
InChIKey: XCICUNIOYMYJIM-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 391.5, ALogP 5.17, HBA 6, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: RCSINHHQJFROGR-ZHACJKMWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 3.94, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): CN(Cc1ccon1)C(=O)CCc1nnc(CCCCc2ccccc2)o1
InChIKey: CGHLURWOVPBQCU-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 368.44, ALogP 3.21, HBA 6, HBD 0, PSA 85.26, QED 0.51
Compound (SMILES): COc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIKey: VQMJNYZFUBUAIM-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 413.5, ALogP 5.23, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIKey: DSWKQZNNGCMNHP-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 432.5, ALogP 2.16, HBA 6, HBD 1, PSA 112.86, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: YNOQMJNEVAIWTB-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 428.8, ALogP 3.84, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIKey: WLGRQAAPNVUKTM-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 481.53, ALogP 4.06, HBA 9, HBD 1, PSA 123.68, QED 0.26
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccn2)c(N)n(Cc2cccc(Cl)c2)c1C
InChIKey: NUBWAJYGADFYGA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.88, ALogP 3.62, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): Cc1nn(CCc2nnc(S)n2-c2ccc(F)c(Cl)c2)c(C)c1[N+](=O)[O-]
InChIKey: SBCMXNYFDTYMDB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.84, ALogP 3.31, HBA 8, HBD 1, PSA 91.67, QED 0.41
Compound (SMILES): CCC(=O)NNc1nc2c(C)cccc2s1
InChIKey: JZKQQUPJVWPXDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 235.31, ALogP 2.46, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COC(=O)C(C)Sc1nnc(S)s1
InChIKey: OVFVNXZKMPNLJV-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 236.34, ALogP 1.48, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIKey: IXTBKUNAHGWVSC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.32, ALogP 3.01, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): CN1C(=O)C(=Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N(C)C1=O
InChIKey: BAGMRRMMBFVQTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.43, ALogP 2.03, HBA 6, HBD 0, PSA 83.05, QED 0.55
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)c(F)c2)C(=O)N(C)C1=O
InChIKey: JNYSLUXBRAJIRS-UHFFFAOYSA-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  51850 nM (pChEMBL 4.284999847412109)
Descriptors: MW 388.78, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.59