lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccoc2C)cc1
InChIKey: SBFYXOKEXQUPNA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.54, ALogP 4.42, HBA 9, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): COc1ccc(Cc2c(O)ncnc2O)cc1
InChIKey: BZOYUGBBHFLYKE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.47, QED 0.84
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12
InChIKey: DEKNGTYNYQKWRH-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 320.48, ALogP 4.02, HBA 3, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1
InChIKey: FYKHMVHCYSCVJG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.48, ALogP 3.6, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1
InChIKey: FTABNBAFUSPGJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 201.22, ALogP 2.21, HBA 2, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): C=CCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: JVMACGIFNFEHBA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.36, ALogP 2.58, HBA 6, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1
InChIKey: NVSSWJXYQKJTMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 3.13, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1C
InChIKey: FYZNVVJAVPPUMU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.45, ALogP 1.95, HBA 6, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIKey: QPNFUBAIQZJEPO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.46, ALogP 4.73, HBA 4, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: KNPXIMPGZBNZMJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 1.13, HBA 3, HBD 2, PSA 71.19, QED 0.77
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCn4c3nc3ccccc34)cc2CC1C
InChIKey: DTJNVCGKYWWRLY-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 466.56, ALogP 2.93, HBA 6, HBD 0, PSA 92.58, QED 0.58
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)CC1
InChIKey: OMWPZBYGRKTART-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 350.48, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)Nc1ccccc1
InChIKey: WBHJSLDBCXZLLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.66, ALogP 1.95, HBA 7, HBD 2, PSA 131.11, QED 0.45
Compound (SMILES): Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C
InChIKey: WPSRXZHMOUHWJO-OUKQBFOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.47, ALogP 5.12, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCCCC1
InChIKey: DMGOUPLUPPUROQ-LGMDPLHJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.4, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIKey: QXCQIANZEOKUIY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.5, ALogP 5.06, HBA 4, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1COc1c(C=O)cccc1OC
InChIKey: YGYZKJBKDLRWNT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.34, ALogP 0.81, HBA 12, HBD 1, PSA 157.48, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sc(Cl)nc1-c1ccccc1
InChIKey: HXOSVZDZCZPQPV-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 332.79, ALogP 4.85, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12
InChIKey: GYDGKELVIYSSTQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 2.72, HBA 6, HBD 1, PSA 77.11, QED 0.54
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(S)NC1/C=C/c1ccccc1
InChIKey: WWADIVSMNYHGII-MDZDMXLPSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.41, ALogP 2.96, HBA 4, HBD 2, PSA 50.69, QED 0.5
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1Cl
InChIKey: PFPGGKKUMSCXOR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 453.33, ALogP 2.21, HBA 8, HBD 2, PSA 91.85, QED 0.67
Compound (SMILES): CC(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIKey: ZYMASEJDAHQZCY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.14, ALogP 1.53, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C(N/C(=C\c1cccnc1)c1nc2ccccc2[nH]1)c1cccc(Br)c1
InChIKey: GEKWYGVEXDUQMM-ODLFYWEKSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8156 nM (pChEMBL 5.089000225067139)
Descriptors: MW 419.28, ALogP 4.65, HBA 3, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3ccccc3c(=O)o2)n1
InChIKey: DQFXVNIZEQPRCF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.29, HBA 5, HBD 0, PSA 65.1, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CNC1CCCCCC1
InChIKey: CMQIOZNRDOPFFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.33, ALogP 3.41, HBA 3, HBD 1, PSA 55.17, QED 0.5
Compound (SMILES): COc1ccc(C)cc1NC(=O)CNc1ccccc1CN(C)C1CCCCC1
InChIKey: YTKIIMAVUBQKDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.55, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C2CCCO2)s1
InChIKey: PPFDYGCPZJMAMV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 269.37, ALogP 2.56, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: FVADCTUUBNKMNL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.47, ALogP 4.35, HBA 10, HBD 1, PSA 154.57, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIKey: SQOYAXKDEVNNOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.44, ALogP 2.84, HBA 4, HBD 1, PSA 90.27, QED 0.86
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1C
InChIKey: RDDBFBQVXQXYJB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.54, ALogP 2.86, HBA 9, HBD 2, PSA 101.66, QED 0.59
Compound (SMILES): CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1
InChIKey: CAQNUYDKCCHGRO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.7, ALogP 2.33, HBA 8, HBD 2, PSA 142.35, QED 0.5
Compound (SMILES): COc1cccc(CN(C)CC(=O)NCc2ccccc2Cl)c1
InChIKey: MASMCFZVYRBVAY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.83, ALogP 3.1, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIKey: CGAXJOSZDKGSSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 0.05, HBA 7, HBD 1, PSA 73.85, QED 0.79
Compound (SMILES): Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1
InChIKey: QLDBQMTUTFLRLY-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 493.66, ALogP 4.35, HBA 8, HBD 0, PSA 73.02, QED 0.37
Compound (SMILES): O=C(O)C[S+]([O-])CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JRFTZOQBJKTCJV-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 309.27, ALogP 1.48, HBA 3, HBD 2, PSA 89.46, QED 0.81
Compound (SMILES): Cc1cc(C)cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: ZMFALMAIGBFQMA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 2.65, HBA 6, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): CCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: SPSQLXDQAPAEAE-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 323.4, ALogP 4.01, HBA 5, HBD 1, PSA 75.01, QED 0.62
Compound (SMILES): O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Cl
InChIKey: ABHDZRGWDRRBLM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.82, ALogP 5.02, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: QHNQGEAOZWSTRA-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 366.49, ALogP 3.27, HBA 7, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2[nH]ncc2C=O)cc1
InChIKey: DJGWVBUFVDQWPI-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 244.29, ALogP 3.07, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): CN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C1CCS(=O)(=O)C1
InChIKey: LLADJUMTAPCQMG-ZSOIEALJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.53, ALogP 1.67, HBA 6, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
InChIKey: YNDZCRRPEOUQEL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: DQKJOHPFSRRCND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.3, ALogP 3.36, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1ccc(SCCn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIKey: BNSCHJINJRLPMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.4, ALogP 3.2, HBA 5, HBD 1, PSA 72.19, QED 0.72
Compound (SMILES): CCCCNC(=O)/C(C#N)=C/c1cccnc1
InChIKey: QPYQQLJBTBIDFW-XYOKQWHBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.28, ALogP 1.9, HBA 3, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): O=C(c1ccc(N2CCCC2=O)cc1)N1CCOCC1
InChIKey: BPGXXTGHUMVTMU-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 274.32, ALogP 1.29, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccccc1N/C=C/c1onc(C)c1[N+](=O)[O-]
InChIKey: BLZRKDPBFKODLJ-BQYQJAHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.26, ALogP 2.98, HBA 6, HBD 1, PSA 90.43, QED 0.67
Compound (SMILES): CCOC(=O)COn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIKey: DEEHPTWIVNRPBG-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 278.26, ALogP -0.06, HBA 6, HBD 0, PSA 84.47, QED 0.44
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: VTDWLDUENZUQNL-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 420.53, ALogP 3.85, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)CC1
InChIKey: ZGRUCEXYNSBBRI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.51, ALogP 3.52, HBA 5, HBD 0, PSA 71.85, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: VRZUALFDZNDYNG-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 425.53, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): COC(=O)CCCC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: LVFMYFBNQZXJGZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.46, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C)n2-c2ccc(F)cc2)cc1
InChIKey: QPUFUXDHNSLYLR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.45, ALogP 3.13, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIKey: ZMXWDSUZRJFYEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.49, ALogP 3.05, HBA 9, HBD 0, PSA 107.28, QED 0.18
Compound (SMILES): CCOCCCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1
InChIKey: LXJNJBNMJRSXHJ-VKAVYKQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 2.33, HBA 3, HBD 3, PSA 83.22, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CCOc2ccccc2)c1C
InChIKey: GGODLRTUMXSNHU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCn1nc(CC(=O)Nc2ccc(-n3cnnn3)c(OC)c2)c2ccccc2c1=O
InChIKey: LXAUZLJXKIQEEC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.42, ALogP 1.58, HBA 9, HBD 1, PSA 116.82, QED 0.52
Compound (SMILES): COc1ccc2c3ncn(CCC4=CCCCC4)c(O)c-3nc2c1
InChIKey: RWYZPDRWQFHKAI-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 323.4, ALogP 4.14, HBA 5, HBD 1, PSA 60.17, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O
InChIKey: RWKKIINQLDBZPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.3, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZDDFFRJBIPXMRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.89, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCN1C(=O)CCC1=O
InChIKey: DWWJGHIZZFLNEP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 2.14, HBA 7, HBD 1, PSA 111.24, QED 0.36
Compound (SMILES): COc1cccc(C(=O)OCCN2CCCCC2)c1.Cl
InChIKey: PFJPCLQPDAEWHT-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 263.34, ALogP 2.34, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.39
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: MYQMLIGHBQDVAW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 486.58, ALogP 1.82, HBA 8, HBD 2, PSA 104.72, QED 0.37
Compound (SMILES): CC1CCCN(C(=O)C2CCN(CC3CC=CCC3)CC2)C1.O=C(O)C(=O)O
InChIKey: RNSMQMLIADRCMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.48, ALogP 3.31, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc(CN2CN=C(Nc3nc(C)cc(C)n3)N(Cc3ccc(OC)cc3)C2)cc1
InChIKey: HHFTZXSKANTTSL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 3961 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.56, ALogP 3.81, HBA 8, HBD 1, PSA 75.11, QED 0.59
Compound (SMILES): c1ccc(OCc2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: QDZRNYPMLTZANT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): O=c1c(C/C=C/c2ccccc2)c(O)ccn1Cc1ccc(Cl)cc1Cl
InChIKey: WFRAUCNBSDLATB-QPJJXVBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.28, ALogP 5.16, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: JMCMUUFGMXGJDZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.85, ALogP 2.12, HBA 6, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccncc2)N(C(=O)Cc2cccs2)c2ccc(C)cc2)cc1
InChIKey: UYONAYBMPHZLFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 5.09, HBA 5, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1
InChIKey: KWEFCFANUZRUQS-FNORWQNLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.74, ALogP 4.39, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: UIWDQXWMFKAHRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.83, ALogP 5.49, HBA 4, HBD 1, PSA 80.65, QED 0.46
Compound (SMILES): CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3
InChIKey: YMDMAOJFSHFBBN-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 320.41, ALogP 2.92, HBA 6, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SMXFXDMPGBVHCQ-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 362.45, ALogP 1.99, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1OC
InChIKey: JWBDUUGGKCBZSH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 3.71, HBA 5, HBD 1, PSA 42.85, QED 0.93
Compound (SMILES): COC(=O)c1ccc(OCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OIKNJIISBBBBCF-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 277.36, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)C1
InChIKey: RQCFVZLCAUMJJM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.14, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccnc1
InChIKey: MKWFEYASOAXCTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.33, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Clc1ncc(CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: RYTHCWZATUZYKK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.85, ALogP 3.11, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: QXAZOMDGGRSJGD-NTMALXAHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 2.69, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): COc1cccc(CNCc2ccc(SC)cc2)c1OC
InChIKey: CDUPTXNAHOCCGC-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 303.43, ALogP 3.72, HBA 4, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)cc1O
InChIKey: GKEMPSJUPIZUPQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.46, ALogP 3.87, HBA 5, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): OC1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: AFJINEGFZLTODN-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 219.25, ALogP 0.27, HBA 5, HBD 2, PSA 77.93, QED 0.72
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OCC(=O)C(C)(C)C)CCCC3
InChIKey: NEJUBIUQWLQSLZ-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 344.41, ALogP 3.67, HBA 5, HBD 0, PSA 65.74, QED 0.79
Compound (SMILES): COc1cc(NC(=O)Cn2ccsc2=N)cc(OC)c1.Cl
InChIKey: WTNHWDXMPOHCBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.35, ALogP 1.68, HBA 6, HBD 2, PSA 76.34, QED 0.88
Compound (SMILES): COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC(C)C.Cl
InChIKey: CRKWWPZEDFFIEA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 401.35, ALogP 3.06, HBA 5, HBD 1, PSA 42.96, QED 0.64
Compound (SMILES): CCn1nc(C)cc1C(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: ZDWJOWARBXFWMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.5, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): CN=C(S)NNC(=O)COc1ccccc1C
InChIKey: XAMVXDUMEPAEKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 0.91, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccc2Cl)s1
InChIKey: CHSAIHKZSQTNMB-BQYQJAHWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(C)(=O)=O
InChIKey: ZLWXBOGKUPVHFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.5, ALogP 2.15, HBA 7, HBD 2, PSA 147.95, QED 0.43
Compound (SMILES): CC1CCc2c(sc3nc(C(C)(C)C)nc(N4CCN(C(=O)CCl)CC4)c23)C1
InChIKey: IRKSULICTUSQPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.01, ALogP 4, HBA 5, HBD 0, PSA 49.33, QED 0.69