lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1
InChIKey: ALOCSDLDPLYPCB-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 454.62, ALogP 4.93, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)CC1
InChIKey: AHQLWEBMCWXDCA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.49, ALogP 1.58, HBA 9, HBD 0, PSA 105.82, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: AIKWXLXBZBWITR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LTSVDHSFOVINMV-MDZDMXLPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: UJKSBOJNOHUYQE-BOPFTXTBSA-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 431.9, ALogP 3.36, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1
InChIKey: ZXOCDFHDUXLNFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.37, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2
InChIKey: WFALTGPYAOHJFZ-XYOKQWHBSA-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 267.36, ALogP 3.48, HBA 4, HBD 0, PSA 49.57, QED 0.78
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIKey: XYMMJFKYZSLVIM-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.73, ALogP 4.16, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1
InChIKey: YQTMWTXOXSAWJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.28, ALogP 4.17, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S
InChIKey: UXOBGYANDXUOGZ-NVNXTCNLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31810 nM (pChEMBL 4.497000217437744)
Descriptors: MW 414.46, ALogP 3.17, HBA 6, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-]
InChIKey: QXGIYESQSQXDBK-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 2, HBA 3, HBD 0, PSA 26.4, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1
InChIKey: DICBCOLAMXQRGX-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 451.34, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): Fc1ccc(CNCc2ccccc2Cl)cc1.O=C(O)C(=O)O
InChIKey: MXBHBBYBJCHQKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.72, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc(=S)n1-c1ccccc1F
InChIKey: IMLWAEQEDNKOHH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 363.41, ALogP 4.38, HBA 5, HBD 2, PSA 60.05, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: DQPSJZHROBMDGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.33, ALogP 3.26, HBA 6, HBD 2, PSA 111.96, QED 0.61
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1
InChIKey: JONLVTSQFBAJJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 4.54, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1
InChIKey: OXVMJLFZXOKKHR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.31, HBA 5, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PJOXJPADFUVYQS-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 404.46, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: VETLJWGBGLRVCE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.45, ALogP 2.92, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: SLTJVFXKOMINPC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 2.15, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1
InChIKey: MCPNFXFRQZHAHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.5, ALogP 2.89, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): CNC(SCc1cc2c(cc1Cl)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ZYSDKWCAWCJYGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.84, ALogP 1.78, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIKey: PVXFDMFLZZZFCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIKey: LURYGMRFRGRUOY-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 295.39, ALogP 1.97, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: GOWFWFSXCXCLOM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.29, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)C(c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: PWYDTFXSKZRRGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.53, ALogP 3.75, HBA 7, HBD 1, PSA 106.4, QED 0.32
Compound (SMILES): CCSC1=NC2(CCCCC2)Nc2sc3c(c21)CCCC3.I
InChIKey: APFKIPGQBVZYCL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.53, ALogP 5.21, HBA 4, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C
InChIKey: YLODKBMOSJRQRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.45, ALogP 3.54, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21
InChIKey: YQJOIICSDOBTGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.47, ALogP 2.67, HBA 8, HBD 1, PSA 108.09, QED 0.66
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: ASTRUPYRGLUCSI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 3.49, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl
InChIKey: JODIIXWJOSLNFW-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 303.81, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)o2)nc2ccccc12
InChIKey: QNUJPPMEIZVUHQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.32, ALogP 5, HBA 3, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
InChIKey: QICVRXOTRQFQID-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.57, ALogP 0.49, HBA 8, HBD 0, PSA 123.91, QED 0.61
Compound (SMILES): Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1
InChIKey: BBKXRCHPDAVHLF-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.45, ALogP 3.38, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2)no1
InChIKey: POZPNDPDKFMYES-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  42400 nM (pChEMBL 4.373000144958496)
Descriptors: MW 494.62, ALogP 4.59, HBA 6, HBD 2, PSA 104.54, QED 0.43
Compound (SMILES): CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ncccn1)c1ccccc1
InChIKey: LMCYGNHRPLQRFQ-MRCUWXFGSA-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 432.55, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCOCC2)cc1
InChIKey: JCIXIFAERWNNHG-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 360.48, ALogP 3.46, HBA 5, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccccc1
InChIKey: RGBGXPAVLXGXON-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3036 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)cc1
InChIKey: FUIFEEFOQGMHNF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.55, ALogP 3.96, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): COCC(C)NC1=NN=C(c2ccc(NC(C)=O)cc2)CS1
InChIKey: AMGDLCZLNMBXEA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.42, ALogP 2.08, HBA 6, HBD 2, PSA 75.08, QED 0.87
Compound (SMILES): Cc1ccc(NNC(=O)C(=O)N2CCCCC2)cc1
InChIKey: CASBYPZBKSLVOJ-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 261.32, ALogP 1.45, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): Cc1cccc(NCc2ccccc2O)c1C
InChIKey: LKMUKMVVBSRNDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.31, ALogP 3.62, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1
InChIKey: ZPKACMNZWLAVPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.32, ALogP 3.96, HBA 6, HBD 1, PSA 85.32, QED 0.58
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2
InChIKey: URRMPWMUUOMBLF-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 395.51, ALogP 3.81, HBA 7, HBD 1, PSA 83.6, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1
InChIKey: MCQGUUXUHCSZSE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.56, ALogP 3.71, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: PRELNDLEHGZOCA-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 440.62, ALogP 3.57, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1
InChIKey: SJUCPKDGHIEMPP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.54, ALogP 3.59, HBA 7, HBD 2, PSA 115.59, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: YAMAWEHHRSSRNW-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 452.51, ALogP 4.23, HBA 7, HBD 1, PSA 67.98, QED 0.64
Compound (SMILES): C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1.[I-]
InChIKey: CIXAWHMSQKFPLZ-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 310.5, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: SARHDPBKBASXBI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.36, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccc(F)cc1
InChIKey: OCQPLQXYVHFSCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.45, ALogP 5.88, HBA 3, HBD 0, PSA 46.59, QED 0.37
Compound (SMILES): CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1nc(O)c2ccccc2n1
InChIKey: BOJNFYHEDKCWKP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.48, ALogP 1.44, HBA 7, HBD 3, PSA 138.51, QED 0.53
Compound (SMILES): COCC(C)NC(=O)c1noc2c1CCc1cc(OC)ccc1-2
InChIKey: VWZJDSZNSVLIET-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 316.36, ALogP 2.21, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIKey: YEQXEBIFBRVPKU-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 72050 nM (pChEMBL 4.139999866485596)
Descriptors: MW 309.2, ALogP 3.82, HBA 5, HBD 0, PSA 82.06, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZMUNDAVSDPQTNP-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.41, ALogP 4.67, HBA 4, HBD 1, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIKey: FNFNFGHMBJQGJY-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 412.87, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): S=C(Nc1ccccc1)Nn1cnnc1
InChIKey: RZIFSZUVDCQREY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.27, ALogP 1.22, HBA 4, HBD 2, PSA 54.77, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCn2cccc2C1c1ccccc1
InChIKey: DENRWSQYMYDJBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.34, ALogP 3.33, HBA 3, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: ACVBHLHAZAVNTG-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 380.51, ALogP 4.27, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): COc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: AYSWPQIEBWFLDZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1
InChIKey: ZGGTWLYUHRIHDZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.47, ALogP 3.51, HBA 4, HBD 0, PSA 70.83, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cc(C)cc(C)c3)c2c1
InChIKey: RHVFWXUHTIXPGF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.52, ALogP 5.04, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CNc1cc(CSC)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: SENQIAANEOEPOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.34, ALogP 4.98, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: LUXASBNHNAQRQV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-ZROIWOOFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): CSc1cnc2c(=O)n(C)c(=O)[nH]c2n1
InChIKey: PTEAPTVLKOPGAP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.25, ALogP -0.26, HBA 6, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): CSc1nc(Sc2cccc(Cl)c2)c2ccccc2n1
InChIKey: CJBCUIUYEITPFF-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.85, ALogP 5.16, HBA 4, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): COc1ccc(C)cc1NCc1cc(=O)oc2cc(-c3ccccc3)c(O)cc12
InChIKey: XOQRSDWVQPZYRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 5.09, HBA 5, HBD 2, PSA 71.7, QED 0.47
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCCCC3)no2)c(Cl)c1
InChIKey: DATSTMXNPUOYCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.83, ALogP 3.93, HBA 5, HBD 0, PSA 64.8, QED 0.8
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: OGMORJZWMGMBFU-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 303.31, ALogP 2.06, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)Nc2nncs2)cc1
InChIKey: WDWAIMPPHCHMRR-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 366.47, ALogP 2.03, HBA 6, HBD 1, PSA 92.26, QED 0.89
Compound (SMILES): CCOC(=O)c1[nH]nc(-c2cc(CC)c(O)cc2O)c1-c1cscn1
InChIKey: BJXGLZGNUYSXKZ-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 359.41, ALogP 3.35, HBA 7, HBD 3, PSA 108.33, QED 0.6
Compound (SMILES): N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WYXJIZQQZBKFTN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 303.35, ALogP 1.29, HBA 6, HBD 1, PSA 109.35, QED 0.67
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIKey: CYJYOLWIHVNJIC-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 2.65, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(-n2c(CN3CCN(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: GWQMSUVFDKOZEE-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 515.57, ALogP 3.63, HBA 9, HBD 0, PSA 102.97, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccccc3)CS2)c1
InChIKey: UFPHXUQCIIVPOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.49, ALogP 2.86, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): CN1C(=O)c2ccccc2N(C)C1c1cccs1
InChIKey: JFEOYIPIPPRBAX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: NFPJVFULVVBNGA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 4.24, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: ZQLQTFWSMINSMH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 4.43, HBA 8, HBD 1, PSA 65.5, QED 0.57
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccnc2)c1C#N
InChIKey: ASNBMNXXSGDDJS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.38, ALogP 3.14, HBA 6, HBD 1, PSA 92.08, QED 0.87
Compound (SMILES): Cc1sc2ncnc(N3CCN(c4ncccn4)CC3)c2c1C
InChIKey: BTJSGQQBWYPIRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 2.42, HBA 7, HBD 0, PSA 58.04, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: PWKPCYIWPJJYRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.46, ALogP 3.97, HBA 7, HBD 3, PSA 135.74, QED 0.28
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12
InChIKey: DHHVRYYFVNHNCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.39, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(Oc1ccc(Br)cc1)c1nc2c3ccccc3nc(S)n2n1
InChIKey: PBUIEOUONMVIBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.29, ALogP 4.47, HBA 6, HBD 1, PSA 52.31, QED 0.41
Compound (SMILES): Cc1cccc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: WDWQRHMTFYQBOA-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 315.39, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Oc1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1
InChIKey: UPDLUMMMYBRYMJ-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 242.32, ALogP 3.83, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): CC(=O)Nc1sc2c(c1CN1CCN(c3ccc(F)cc3)CC1)CCCC2
InChIKey: JYHAMVSBYCEZJP-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 387.52, ALogP 4.05, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: VPFPUMIAUREHAX-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 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c1C#N
InChIKey: ZDFZLNNZXKYIBG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): Oc1nc(SCC2CCCCO2)nc2ccccc12
InChIKey: MGMMFJAPCZMKRX-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 276.36, ALogP 3, HBA 5, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: KEONHHVQKZRWNO-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 336.34, ALogP 3.45, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: WTSUHPKKNKNDRU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51