lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1
InChIKey: SQDUHNNBULODLI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.37, ALogP 2.24, HBA 8, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): O=C(CCC1CCCN(C(=O)CCCc2ccccc2)C1)N1CCN(c2ccccn2)CC1
InChIKey: WLHJZWAXDRQPAV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.61, ALogP 3.77, HBA 4, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): Cc1ccc2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1
InChIKey: NDZYQKABHPCKTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.61, ALogP 4.37, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12
InChIKey: LJLFDDAWGFOWIX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.32, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: PVYQODCQLOJHKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.87, ALogP 5.26, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIKey: CMBKOHYFPKHKGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.86, ALogP 3.25, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(O)nc(NCc3ccccc3)n2)cc1
InChIKey: OHGBZWGNOKFZCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.35, ALogP 3.47, HBA 5, HBD 2, PSA 67.27, QED 0.76
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccco1
InChIKey: XZMLWTGLERKORL-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 374.46, ALogP 2.78, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(C1CCCCC1)=N2
InChIKey: HQCQHLHBEFCPPN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.38, ALogP 4.06, HBA 5, HBD 2, PSA 79.25, QED 0.66
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: ZLNXWIMQMQWAGJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.67, ALogP 5.18, HBA 4, HBD 1, PSA 30.71, QED 0.64
Compound (SMILES): CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: RIONMSOIEHJJHD-CMDGGOBGSA-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 360.41, ALogP 1.97, HBA 6, HBD 2, PSA 114.33, QED 0.7
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: YGEMUJHRXZSIBA-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 489.45, ALogP 3.81, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: FIPLQUYFEHPFMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 3.87, HBA 5, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC
InChIKey: AKCBWAIVHWCMPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.39, ALogP 3.11, HBA 5, HBD 2, PSA 98, QED 0.79
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl
InChIKey: UZVVNVKMPFZXHR-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 320.76, ALogP 3.96, HBA 6, HBD 0, PSA 69.13, QED 0.52
Compound (SMILES): O=C(NCc1ccccn1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LQUIZSHZFZHBBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.16, ALogP 3.71, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccs1
InChIKey: HBJUHJZZTIDVNF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.59, ALogP 3.49, HBA 5, HBD 3, PSA 87.3, QED 0.64
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NC1CCCc2ccccc21
InChIKey: OLXIJKVPWNPBOQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 1.99, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)c1
InChIKey: SPYBIHBKPZTFDA-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 6092 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.48, ALogP 2.59, HBA 5, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): COc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1
InChIKey: MEGAPAZTSMYCGP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.33, ALogP 2.66, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): Cc1cccnc1N(C(=O)Nc1cccc(Cl)c1)C1=NCC(C)(C)S1
InChIKey: HXIWDBBHAXCLDC-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 374.9, ALogP 4.96, HBA 4, HBD 1, PSA 57.59, QED 0.81
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)CCC2
InChIKey: YCSBWEZVRLXBLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.36, ALogP 1.84, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)cc1
InChIKey: OGGUYDNBKYTTHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 1.03, HBA 6, HBD 3, PSA 127.05, QED 0.53
Compound (SMILES): CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1
InChIKey: PENUBTJXVUCTJO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.54, ALogP 2.62, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: OVENRHKNLKPBCP-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.44, ALogP 4.18, HBA 7, HBD 1, PSA 91.41, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIKey: OBPZXQPDHJXIEU-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.83, ALogP 3.55, HBA 5, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1C
InChIKey: JTUFIQNTLMJXON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.23, ALogP 4.13, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C=O)c3ccccc32)c1
InChIKey: AUINKFQAFUWXSR-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 338.36, ALogP 3.11, HBA 5, HBD 1, PSA 69.56, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1Br
InChIKey: YLYBBDSGUHGQBN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.33, ALogP 4.3, HBA 6, HBD 2, PSA 76.39, QED 0.59
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(C(C)C)CC2)cc1.O=C(O)C(=O)O
InChIKey: BAZUIZADZJNCGB-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 292.38, ALogP 1.63, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1ccc(-c2cccc(CN3CCN(C(C)C)C(CCO)C3)c2)o1
InChIKey: LLFDUKIGWXTYIT-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 342.48, ALogP 3.53, HBA 4, HBD 1, PSA 39.85, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIKey: BBMJABPZWRIPHD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 4.11, HBA 6, HBD 2, PSA 96.74, QED 0.41
Compound (SMILES): Cc1ccnc(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)c1
InChIKey: DTMNTENXDWEENV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.41, ALogP 2.89, HBA 6, HBD 2, PSA 96.45, QED 0.55
Compound (SMILES): CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12
InChIKey: KQZMWCBKLYBLLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 4.29, HBA 7, HBD 1, PSA 101.74, QED 0.52
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2cccs2)on1
InChIKey: WBERBCATLAGNRF-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 419.29, ALogP 5.21, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: MQTLYRIPLSBFOX-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 484.58, ALogP 5.45, HBA 6, HBD 1, PSA 87.79, QED 0.38
Compound (SMILES): Nc1c(NC2CCCCC2)c2ccccc2oc1=O
InChIKey: YFRHGJUZBYPRIZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 3.12, HBA 4, HBD 2, PSA 68.26, QED 0.81
Compound (SMILES): CC(NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C)c1ccccc1
InChIKey: KILNTQSITAOYKX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.93, ALogP 4.85, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)CCCOc1ccccc1
InChIKey: PXQCAZREGQKQBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.35, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: JNZZLFUGPGMLDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.89, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)OCN1C(=O)c2ccccc2C1=O
InChIKey: FHIRMJYOKUDZCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 363.29, ALogP 3.04, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Cc1ccc(O)c(CNc2nccs2)c1
InChIKey: BJCRDJCAGQQMRU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 20540 nM (pChEMBL 4.690000057220459)
Descriptors: MW 220.3, ALogP 2.77, HBA 4, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: LCWVNAWOVHXFSG-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 288.8, ALogP 4.59, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCCC3)sc2c2ccccc21
InChIKey: CEJYSJUIBXGONE-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 326.42, ALogP 3.47, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: WIKDROXNEUOCEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 55090 nM (pChEMBL 4.260000228881836)
Descriptors: MW 367.41, ALogP 2.51, HBA 5, HBD 2, PSA 93.19, QED 0.63
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: QLIOCPLACUJFCE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.56, ALogP 4.41, HBA 4, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C1=O
InChIKey: YTNBTJGBGISENI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.52, ALogP 1.56, HBA 6, HBD 1, PSA 105.25, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: VRUQZCXXLFFXGG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.52, ALogP -0.17, HBA 8, HBD 2, PSA 151.42, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1C
InChIKey: CTWTYPQPFKKJJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 444.51, ALogP 1.16, HBA 7, HBD 2, PSA 119.27, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCC(C)CC2)cc1
InChIKey: USLHXAQGJFDPNR-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 366.53, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1
InChIKey: WISXRAJANCPTJE-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 458.54, ALogP 3.12, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): O=c1c2cc(NC(=S)NCc3ccccn3)ccc2nc2n1CCCCC2
InChIKey: SGUMSRKTXJJKRV-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 379.49, ALogP 3, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: AXUXJKABAZJEIN-SUYBVONHSA-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 621.53, ALogP 4.95, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc3nc(C)cc(NCCCn4ccnc4)n3n2)c1
InChIKey: KJALCTZOIJBKFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.44, ALogP 3.71, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
InChIKey: FCQJEPASRCXVCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.23, ALogP 1.61, HBA 7, HBD 2, PSA 160.88, QED 0.49
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIKey: ASODPKQCOZZCHO-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.62, ALogP 3.99, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): CC(OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: YHHHQTCELCROTQ-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 481.34, ALogP 5.43, HBA 6, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(OC)cccc12
InChIKey: YWXRVYOGFMDDRZ-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 293.34, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(OCc1nc(O)c2c(-c3ccccc3)csc2n1)c1cccc([N+](=O)[O-])c1
InChIKey: XKZKTHHNPBZLRU-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 407.41, ALogP 4.33, HBA 8, HBD 1, PSA 115.45, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl
InChIKey: QTHIFVZRAUUFBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.66, ALogP 1.62, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(CC1SC(NN=C2CCCCCC2)=NC1=O)Nc1ccc(Br)cc1F
InChIKey: PZYAPSZKCPFZFB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.35, ALogP 4.21, HBA 5, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): Clc1c(-c2nnc3n2CCCCC3)sc2ccccc12
InChIKey: RRSKULFYMOHAAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.82, ALogP 4.54, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KXTJBNJXQHJBTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 3.17, HBA 5, HBD 2, PSA 114.23, QED 0.51
Compound (SMILES): CCNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: OQXINGSZAGGBRF-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 349.39, ALogP 0.04, HBA 6, HBD 2, PSA 89.13, QED 0.73
Compound (SMILES): O=C(O)CSc1c(O)nc2ccccc2c1O
InChIKey: QFXOENBFOOHHKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.26, ALogP 1.82, HBA 5, HBD 3, PSA 90.65, QED 0.72
Compound (SMILES): Cc1noc(COc2ccccc2OCC(O)CNC(C)(C)C)n1.Cl
InChIKey: IJFQPJLVRULPKP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.4, ALogP 2.08, HBA 7, HBD 2, PSA 89.64, QED 0.76
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: VYYQZTZLQLVBJV-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 492.36, ALogP 4.03, HBA 7, HBD 1, PSA 107.88, QED 0.14
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: HPGRGUQSCHFRKF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.69, ALogP 4.23, HBA 7, HBD 2, PSA 90.46, QED 0.45
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)c1ccc(Cl)cc1
InChIKey: NAHCYCAECAHCNA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.76, ALogP 2.64, HBA 6, HBD 2, PSA 91.76, QED 0.44
Compound (SMILES): CC(C)CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NKRKVGQWHSMKTE-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 453.64, ALogP 4.3, HBA 9, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(SCc3cccnc3)nn2)c1
InChIKey: XUQGMGPHIVIFLM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIKey: DKCLEHZJYQYLJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.44, ALogP 3.68, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIKey: SRKGQOMPUYHFAP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 264.37, ALogP 2.8, HBA 4, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VNNYASBHZWEYAF-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 314.36, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.87
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1
InChIKey: BWFROWMJLCFTSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.53, ALogP 4.14, HBA 6, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2cccnc2n1C1CCCCC1
InChIKey: JLHSRWCASFCVSJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.5, ALogP 3.94, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c(OC)c1
InChIKey: BCOPTUGENYVECA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 521.57, ALogP 3.1, HBA 7, HBD 2, PSA 119.34, QED 0.4
Compound (SMILES): COc1ccc(-c2ccnc3nc(N4CCN(c5ccccc5)CC4)nn23)cc1
InChIKey: IGIHZEVHFLGLQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.46, ALogP 3.13, HBA 7, HBD 0, PSA 58.79, QED 0.54
Compound (SMILES): Cc1sc2c(c1C)C(O)=C(C(=O)Nc1ccccc1)S(=O)(=O)N2C
InChIKey: XXAWYHRGGJFCLJ-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 364.45, ALogP 3.01, HBA 5, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1
InChIKey: MEDIYMHXJNNJDR-CYVLTUHYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.94, ALogP 2.89, HBA 8, HBD 2, PSA 145.61, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(CCc3ccc(N)cc3)nc2c1.Cl
InChIKey: VHWOAXJMDPSMRG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.33, ALogP 3.24, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): COC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: IMQPAVWAYIOQNF-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 276.12, ALogP 2.89, HBA 3, HBD 1, PSA 55.4, QED 0.86