lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1
InChIKey: OQZDLJMXSLAJPF-SDNWHVSQSA-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 303.79, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1S(=O)(=O)N(C)C
InChIKey: OBNHCTYGPSVJOZ-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 358.42, ALogP 3.24, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HWNCNYMVSQNVOB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.56, ALogP 3.73, HBA 6, HBD 0, PSA 50.08, QED 0.6
Compound (SMILES): COc1ccc(CSc2ncnc3sccc23)cc1F
InChIKey: GAMMZILITSIIPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.39, ALogP 4.13, HBA 5, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CCC(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C
InChIKey: ICFBHTIDTNFING-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 291.42, ALogP 3.13, HBA 4, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): O=C(O)CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: LQYBBCQUTUGQDR-PKNBQFBNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.29, ALogP 1.23, HBA 5, HBD 3, PSA 121.78, QED 0.66
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: YIKSHCDGZCMMNF-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 308.35, ALogP 4.19, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: JVBAARYFQOCJRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 2.06, HBA 8, HBD 0, PSA 68.54, QED 0.61
Compound (SMILES): CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1
InChIKey: KWXSHFONCBQGCT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.38, ALogP 3.2, HBA 6, HBD 0, PSA 65.95, QED 0.6
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: ONKBIBLRYGXZGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 3.9, HBA 7, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(=O)o1
InChIKey: QQNOPUCVSSJIIN-BQYQJAHWSA-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 256.26, ALogP 2.55, HBA 4, HBD 1, PSA 67.51, QED 0.68
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCN(c2ccccc2)CC1
InChIKey: PPAPDAGBWCPVAF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 333.39, ALogP 3.3, HBA 4, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): CCCCN(C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: RDOOISBDYPOMMW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.42, ALogP 4.4, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIKey: QDSSPOBUWOXOBT-QPEQYQDCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.33, ALogP 3.28, HBA 5, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1
InChIKey: RNABOYGBCYHTDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.3, ALogP 0.99, HBA 10, HBD 1, PSA 131.18, QED 0.66
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1
InChIKey: JVJGPIGDAIVFIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.36, ALogP 2.11, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): CCCCOc1ccc(C(=O)NNC(=S)NC(=O)CC)cc1
InChIKey: DXGXFRGCTWHYTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.42, ALogP 1.91, HBA 4, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: SPSRQSSNGCUSJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.54, ALogP 3.91, HBA 7, HBD 0, PSA 96.18, QED 0.6
Compound (SMILES): CCOC(=O)CSc1nc2ccc(C)cc2n2cnnc12
InChIKey: UHLMSLMYJNBZKI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 302.36, ALogP 2.24, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: YWWGBBDDLWADDM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.41, ALogP 3.24, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: SKCHVQGQMSDADA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.54, ALogP 4.38, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C
InChIKey: ATVQNNXUJQWBNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.37, ALogP 3.31, HBA 6, HBD 0, PSA 62.46, QED 0.66
Compound (SMILES): Cc1occc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: FUOQNMUOYWZNQP-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 304.26, ALogP 1.96, HBA 5, HBD 3, PSA 126.51, QED 0.59
Compound (SMILES): Clc1nc(Cl)nc(-c2cn(-c3ccccc3)c3ccccc23)n1
InChIKey: VRMJUCBBYYGHLR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.2, ALogP 4.79, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1sc2ncnc(NCC3CCCO3)c2c1C.Cl
InChIKey: VAMNMDGVDMVDQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.37, ALogP 2.9, HBA 5, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): O=C(C[n+]1ccccc1)NN=Cc1ccc(O)cc1.[Cl-]
InChIKey: ZJURHKRCAKBUQW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11340 nM (pChEMBL 4.945000171661377)
Descriptors: MW 256.29, ALogP 0.83, HBA 3, HBD 2, PSA 65.57, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccc3)cs2)nc1
InChIKey: QIQMGBPCRJGQLU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Nc1nc(S)nc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: KVWKYWQHNUYWKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.4, ALogP 3.62, HBA 6, HBD 2, PSA 77.58, QED 0.43
Compound (SMILES): O=C(COC(=O)COc1ccc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: AWWIDTXASCIBPP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.45, ALogP 3.96, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccccc12
InChIKey: HAEUKYJSFFVDNM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.36, ALogP 1.77, HBA 6, HBD 1, PSA 88.49, QED 0.77
Compound (SMILES): CCCCCCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: KORRCSGEMQGCHD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.36, ALogP 2.71, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): Cl.O=C(NN1C(=O)CSC1=S)c1cccnc1
InChIKey: UUHVEKWRBYIFQE-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 253.31, ALogP 0.59, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: XJYZIRYULSLJTH-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 379.42, ALogP 1.19, HBA 6, HBD 3, PSA 119.75, QED 0.69
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)cc1
InChIKey: LHHGDVANXLICJB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.55, ALogP 2.82, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1
InChIKey: LAUNGOBYHDZBIA-ZSOIEALJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.37, ALogP 1.66, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1
InChIKey: ISIDNHHICJZYFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.48, ALogP 2.76, HBA 4, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3C(O)C21
InChIKey: FAJGWXJPBTUEOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIKey: NXUXXKVJWQCUAV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 4.25, HBA 5, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1
InChIKey: BQQDBGNNCTVICJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.42, ALogP 4.53, HBA 4, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): NC(=O)COC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12
InChIKey: BBCKEXNUGLFEJY-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 419.39, ALogP 1.52, HBA 7, HBD 3, PSA 148.68, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)cc1
InChIKey: KKLMRCYJPSCKOZ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.5, ALogP 4.44, HBA 2, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIKey: WYYXBFAZCDHMPY-ILVMPNSOSA-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 447.5, ALogP 6.77, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1
InChIKey: YBRVASRWDNJOIV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.43, ALogP 4.36, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: LIYTVFAOBHTWGS-HAHDFKILSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.7, ALogP 4.72, HBA 8, HBD 0, PSA 81.5, QED 0.32
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DZNNYKSTICIHAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): CC(=O)CSc1nc2ccccc2s1
InChIKey: YKOPAUBBWPNUKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.32, ALogP 2.98, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OQSMVSCQQSPDFN-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 528.61, ALogP 7.75, HBA 2, HBD 0, PSA 34.14, QED 0.12
Compound (SMILES): O=c1c2cccc3c(N4CCOCC4)ccc(c32)c2nc3ccccc3n12
InChIKey: WBSRDIWNSCFDCI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.4, ALogP 3.43, HBA 5, HBD 0, PSA 46.84, QED 0.46
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1OC
InChIKey: XCCNGUUGQJMWQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.44, ALogP 5.44, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): C=CCN1C=Nc2cccc3cccc1c23
InChIKey: NHMWNTMJLVNEEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.26, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIKey: NHZUMHVJZBLCPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.36, ALogP 3.77, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: BTLNQLLELVVHOO-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 387.53, ALogP 1.03, HBA 4, HBD 0, PSA 78, QED 0.77
Compound (SMILES): CCN(CCN1CCCC1)C(=O)C1CCC(=O)N(CCCN2CCOCC2)C1
InChIKey: BWAKLWILYYABFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.56, ALogP 0.89, HBA 5, HBD 0, PSA 56.33, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIKey: NUTXLJRMNAMPLA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.29, ALogP 2.6, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CCCCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl.[Br-]
InChIKey: YQRKRLMAARPKHA-VSORCOHTSA-M
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 332.94, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.27
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)Cc5ccccc5)CC4)nc32)cc1
InChIKey: NRVORWBWLKCWQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.58, ALogP 2.99, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIKey: SKUUMMJRWPAOEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.88, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1
InChIKey: BXZOMEVXBOXWEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.31, ALogP 2.69, HBA 4, HBD 3, PSA 91.57, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: KWJLCPSULDSZGI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.47, ALogP 3.65, HBA 5, HBD 0, PSA 62.22, QED 0.53
Compound (SMILES): CCCCOc1ccccc1Cn1c(=O)oc2ccccc21
InChIKey: YQUPCKQPKSUYJD-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 297.35, ALogP 3.82, HBA 4, HBD 0, PSA 44.37, QED 0.65
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DXBIDAVDWAYEAX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.62, ALogP 3.59, HBA 8, HBD 0, PSA 111.46, QED 0.33
Compound (SMILES): CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: VDLJNNDLAOOMLZ-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 348.4, ALogP 3.29, HBA 3, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): CC(C)NC(=O)COc1ccccc1C#N
InChIKey: WUKIHYJGIWUFOU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 218.26, ALogP 1.46, HBA 3, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: YXUGALMTAJORPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.46, ALogP 3.45, HBA 7, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: NGHVBUYUARLTIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.16, ALogP 3.26, HBA 4, HBD 1, PSA 84.58, QED 0.93
Compound (SMILES): Cc1ccc(C(O)(COC(=O)C(C)C)COC(=O)C(C)C)c(O)c1
InChIKey: OQYPKKAXTUWISE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.4, ALogP 2.29, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2F)cc1
InChIKey: KKFKZTYABBRFHY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.49, ALogP 6.11, HBA 3, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1
InChIKey: DTTKLEJBWVJOTA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.39, ALogP 2.99, HBA 6, HBD 3, PSA 109.87, QED 0.47
Compound (SMILES): Cc1occc1C(=O)NCCCCc1ccccc1
InChIKey: QGFHEPNKRAXCFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.33, ALogP 3.34, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Cc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Cl-]
InChIKey: VRDYDPGCKHGFPU-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 4.14, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: MSNAUFZPBYSLBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.41, ALogP 2.73, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: IZTXQKTYAILAOU-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 256.3, ALogP 3.13, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21
InChIKey: KLTATNKTOZHECN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.45, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCN(CC)N=C(S)Nc1ccccc1
InChIKey: PSDUHDQDQBAANV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 223.34, ALogP 2.64, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1
InChIKey: FESAOTZXOLSDPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 3.74, HBA 5, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1
InChIKey: DESBBVIYLAYEIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.59, HBA 3, HBD 1, PSA 57.82, QED 0.75
Compound (SMILES): Cl.O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2)CC1
InChIKey: NZADDRCDHCRUTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 2.52, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIKey: DWEUHOUVTKQDIQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.99, ALogP 3.76, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIKey: QBOTWFVWVPZZJH-PTNGSMBKSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): CCC(C)NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: ZSMGQFVRCITDHB-DHZHZOJOSA-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 362.45, ALogP 2.69, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: FLYVUEHAHIYDKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.87, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1ccccc1
InChIKey: SKHIDXWELBGNBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.39, ALogP 3.21, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cl.N=C(NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: WJSHVTZTXIWURX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 236.75, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1ccccc1)c1nc2ccccc2s1
InChIKey: KVVNUPFHUMMZRU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 5.59, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): Cc1cc(C)n(-c2ccc3nncn3n2)n1
InChIKey: AUQGWZJKGUSFFL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.23, ALogP 0.93, HBA 6, HBD 0, PSA 60.9, QED 0.6
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccs1
InChIKey: QFQGWRWEAGNSDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.35, ALogP 1.89, HBA 3, HBD 2, PSA 66.4, QED 0.83