lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1NCc1cccc(OC)c1OC
InChIKey: LFLKZNKGJNABER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N
InChIKey: RGMBRQQTDUXHPX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.02, ALogP 6.55, HBA 6, HBD 4, PSA 105.48, QED 0.23
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c(C)n1C
InChIKey: YHVQQQWCCMOXII-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.34, ALogP 2.56, HBA 5, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1
InChIKey: KXYHSWVNVDYDNH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.52, ALogP 4.15, HBA 7, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12
InChIKey: QNEZKPVRJPTWRI-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 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 447.52, ALogP 2.78, HBA 6, HBD 0, PSA 88.4, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12
InChIKey: VOURJZUOTXNCLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 4.05, HBA 5, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): Oc1c2cnnc-2nc(SCc2ccccc2F)n1-c1ccc(Br)cc1
InChIKey: SMEQVOAIGMUQQE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 431.29, ALogP 4.67, HBA 6, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): CCCCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: SCYCBLSAQGJWEG-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 348.41, ALogP 3.63, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: QLBZWNIWZRCLKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.83, ALogP 4.45, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1.Cl
InChIKey: JJKFVVHPSFTJPA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 524.67, ALogP 3.62, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cc(OC)ccc2OC)cc1
InChIKey: MSWFSMGEZVGEBQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.46, ALogP 4.08, HBA 7, HBD 1, PSA 98.44, QED 0.52
Compound (SMILES): Cc1nn2c(N3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: LYYVZBFRIMYVES-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.45, ALogP 3.42, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(COCC(=O)O)oc2cc1O
InChIKey: QICRAZJGPNUXLJ-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 425.46, ALogP 4.33, HBA 7, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccc(F)cc1
InChIKey: RQJUZWRDCVBOMH-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 254.26, ALogP 3.56, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br
InChIKey: IMZGCDAIALAIRY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7246 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.24, ALogP 4.92, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SC3CCOC3=O)nc2c1
InChIKey: LMMZEUQYDDWGHJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12
InChIKey: ITYGYRHLKWYXFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.34, ALogP 2.32, HBA 8, HBD 0, PSA 78.09, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: WBZMDMLWRBHWGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.42, ALogP 1.95, HBA 9, HBD 1, PSA 112.39, QED 0.44
Compound (SMILES): Clc1ccc(-n2cc(COCc3ccccc3)nn2)cc1
InChIKey: BIGFCLISERWQGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1cccc(NC2=NC(=O)S/C2=C\c2ccco2)c1
InChIKey: DJJCSPMUERTOAV-LCYFTJDESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.34, ALogP 4.31, HBA 4, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: TUELXDWAUCCNCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 3.72, HBA 5, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccccc4)c(C)n3n2)c1
InChIKey: DXKVFFVWZIHJDN-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 444.54, ALogP 4.28, HBA 6, HBD 1, PSA 77.75, QED 0.44
Compound (SMILES): c1cc2c(cc1-c1cnc3n1CCC3)OCCO2
InChIKey: KTMZVNFEULYZQH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.28, ALogP 2.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: PJMJPLPCWSRRDH-AATRIKPKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.26, ALogP 4.15, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1
InChIKey: DZUYFLJEVDDPOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 3.94, HBA 6, HBD 0, PSA 61.31, QED 0.39
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccoc1
InChIKey: GOAVATSLOKIUGD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.29, ALogP 2.09, HBA 6, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)c1
InChIKey: RNNBTAGXFKHENJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.39, ALogP 3.46, HBA 6, HBD 1, PSA 92.87, QED 0.65
Compound (SMILES): COc1cccc(-c2csc(NC(C)=O)n2)c1
InChIKey: ZPCBLMNNEARNKK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.31, ALogP 2.78, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1
InChIKey: WDKFTCRFTLQEFF-LDADJPATSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: AQWLMIPFBWNYFH-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 465.55, ALogP 4.47, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): Oc1cc(/C=C/c2cccs2)nc2ccccc12
InChIKey: KOCZMILIFMURPN-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCC1
InChIKey: NKFKDQCQWUTHJC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 414.53, ALogP 5.23, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1ccc(-c2onc(C)c2-c2ccc(C(=O)OC(C)C)o2)c(O)c1
InChIKey: NVICOHXQPPKJOM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.36, ALogP 4.19, HBA 7, HBD 1, PSA 94.93, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: ZZXFMSSBEKQTJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.35, ALogP 5.33, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O
InChIKey: QBWDPQSAVBQBTI-VMPITWQZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.35, ALogP 3.99, HBA 4, HBD 1, PSA 35.94, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12
InChIKey: KLMULHKUMZKNJD-WZVUWSIYSA-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 248.28, ALogP 1, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: ZDHZJUSCIZSHGD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.57, ALogP 2.92, HBA 7, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: KPVVUCIVCZMKDY-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 408.48, ALogP 3.61, HBA 8, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C
InChIKey: BDMRYFFDMJVVMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.31, ALogP 3.01, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(NC(C)c2cc(Cl)ccc2O)cc1
InChIKey: YIHPEXVAQUNNMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.75, ALogP 4.23, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: LSJAFGPDIQTRTL-QUDUTFMFSA-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 332.45, ALogP 4.97, HBA 3, HBD 0, PSA 42.85, QED 0.73
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1cccc(C)c1
InChIKey: OIXMUOYWISUWBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.49, ALogP 4.89, HBA 5, HBD 2, PSA 87.58, QED 0.46
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: PDXFYCWUEAZGLR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.49, ALogP 4.2, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnc(NC(=O)c3ccc(OCC(C)C)c(OC)c3)o2)cc1
InChIKey: OLMOQRUABDEHPS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 411.46, ALogP 4.43, HBA 7, HBD 1, PSA 95.71, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(O)n2)c1
InChIKey: XTPHTAULHCTSQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 2.33, HBA 4, HBD 1, PSA 66.14, QED 0.85
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: KJMOHDCVJVVFRG-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 516.66, ALogP 5, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): COc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: DIHPUTLWMMEPHF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: BKAPQHUNEAUVSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.35, ALogP 2.72, HBA 7, HBD 0, PSA 87.47, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1cccs1
InChIKey: UCYHXGMPKXJAMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.35, ALogP 5.21, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCc1ccc2c(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)oc2c1
InChIKey: NNKOHTRHDXDDIU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(c1c(F)cccc1Cl)C1=C(O)c3ccccc3C1=N2
InChIKey: XRNRVRPFAZFKMY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.88, ALogP 5.92, HBA 5, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: HWTCVZYAXNBPHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.95, ALogP 2.93, HBA 9, HBD 1, PSA 114.8, QED 0.35
Compound (SMILES): CCO.Oc1nc(NN=C(S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: UNWJKJNOQDAIQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.59, ALogP 5.01, HBA 5, HBD 4, PSA 82.43, QED 0.2
Compound (SMILES): Cc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1
InChIKey: COGWQKWMKKWWTG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 384.27, ALogP 5.34, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Sc1ccccc1
InChIKey: ISEANBIBPVJLEN-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 = 4222 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.34, ALogP 4.71, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QVZQFHHACGJXKD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.41, ALogP 2.92, HBA 6, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1
InChIKey: SYJKDMJYLGTWDY-DEDYPNTBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.42, ALogP 5.38, HBA 5, HBD 0, PSA 78.54, QED 0.45
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccccc4)nc3oc2c1
InChIKey: HFKHINWEIVVDMT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.39, ALogP 3.82, HBA 7, HBD 0, PSA 87.47, QED 0.43
Compound (SMILES): COc1cccc(OCc2nc3ccccc3c(=O)n2N)c1
InChIKey: ASIGFBXHMBOUHP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.31, ALogP 1.7, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CCOCCCN=C(S)NCCNc1nc2c(C)cccc2cc1C#N
InChIKey: WDSURKQHPYEBAU-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 371.51, ALogP 3.13, HBA 5, HBD 3, PSA 82.33, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)s1
InChIKey: OPEQEOXHMJDSKO-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.42, ALogP 3.79, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIKey: QWMXMGMTHNMWGS-GOTSBHOMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.92, ALogP 4.11, HBA 7, HBD 0, PSA 82.87, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1
InChIKey: XGPNWMNNEDATMK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.76, ALogP 4.77, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c(O)c2c1
InChIKey: FDOYZIRBMRGKPC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.51, ALogP 2.63, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
InChIKey: NSSOBMWFLJIESG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.48, ALogP 2.58, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): N#C/C(=C(/O)COC(=O)CSc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: CUOILKZYLXGBQH-VKAVYKQESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.86, ALogP 4.34, HBA 6, HBD 2, PSA 99, QED 0.28
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: ITPWUSUCOBCXRZ-VMPITWQZSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 213.24, ALogP 2.76, HBA 3, HBD 1, PSA 56.23, QED 0.48
Compound (SMILES): Cc1nnc(SC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)nc1O
InChIKey: CJRABECWDFUGGD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 431.86, ALogP 3.92, HBA 8, HBD 2, PSA 131.14, QED 0.34
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)N(C)Cc3ccco3)c(O)c2c1
InChIKey: XYENWAXMXSMTPB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.5, ALogP 3.91, HBA 6, HBD 2, PSA 112.74, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(NC(=O)Nc2ccccc2)sc1Br
InChIKey: VCXWHNGUUKWUFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.27, ALogP 4.85, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
InChIKey: VGSICGDXYTZNMG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.36, ALogP 3.02, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): Cc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: ZPSYXOOQSLRVBP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 3.71, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JURORAJCGJSXPA-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 390.46, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: QMUXASORLUENRK-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 469.28, ALogP 4, HBA 6, HBD 2, PSA 144.48, QED 0.44
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1
InChIKey: WSAOVHLGDPNTQY-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 441.35, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1cccs1
InChIKey: FBJGAVUWYMPHHL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.36, ALogP 2.7, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1
InChIKey: QYWZMUCGXGPYQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c2ccc(F)cc2)cc1OC
InChIKey: STEDZWPRHYMDLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.57, ALogP 5.7, HBA 7, HBD 1, PSA 93.48, QED 0.25
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Br)s2)c(C(N)=O)c1C
InChIKey: NDHCOMJJJJHJMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.27, ALogP 3.54, HBA 4, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2cccs2)cc1
InChIKey: QBICGKPVLXXOFT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.4, ALogP 3.54, HBA 4, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: HGMAEIAAMVYRPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cccc3C(=O)c3ccccc3C)CC2)c1
InChIKey: BGGROKMTIRYLKN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 472.63, ALogP 3.97, HBA 5, HBD 1, PSA 57.58, QED 0.38
Compound (SMILES): CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C
InChIKey: DLLXOBHVSHDZTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.47, ALogP 3.41, HBA 7, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccccc3C)cc2c1
InChIKey: WJCIOIBAHFODJA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.35, ALogP 3.87, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): COCc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N
InChIKey: IORNCEPPAFLWJR-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 25760 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.37, ALogP 1.49, HBA 5, HBD 1, PSA 84.12, QED 0.87
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: HFQHBWBLOYKBSF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.43, ALogP 4.71, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1
InChIKey: WFSBIPSDHMPQAF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.56, ALogP 2.61, HBA 7, HBD 1, PSA 118.81, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
InChIKey: PZOXRWHIFUFFGV-XNTDXEJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.46, ALogP 3.65, HBA 5, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): Cc1ccc(C)c(CN2CCCNC2=O)c1
InChIKey: REFDXDITLMZMHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.3, ALogP 2.22, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1=Cc2ccccc2OC1
InChIKey: APLROQGNMZNGDV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): S=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1
InChIKey: JOYAJPCOFDFIRL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.4, ALogP 1.53, HBA 4, HBD 0, PSA 24.94, QED 0.77