lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1
InChIKey: QFPGKQYYQDTOFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.25, ALogP 2.21, HBA 7, HBD 1, PSA 128.27, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: XXNRFLLWEUTAAC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.7, ALogP 4.38, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: OUARGWHLHCISLQ-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 324.41, ALogP 3.39, HBA 5, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1
InChIKey: RSLSYWOCBPGKBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.26, ALogP 2.65, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(Cl)cc1
InChIKey: WYUJXGSSSBJVHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.92, ALogP 4.22, HBA 3, HBD 2, PSA 44.7, QED 0.78
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: YBCBUHIBNNSACV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1
InChIKey: UCVUJYQEJMQJJY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.95, ALogP 5.06, HBA 8, HBD 2, PSA 89.61, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)NC(S)=N1
InChIKey: HGSHGHDPVBEKCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.32, ALogP 2.21, HBA 2, HBD 2, PSA 24.39, QED 0.56
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-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 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC
InChIKey: RNJZHQPNQLORIH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.53, ALogP 1.85, HBA 7, HBD 1, PSA 103.4, QED 0.55
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)C1CCCCC1
InChIKey: IMNYZVSCDSNGJX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.55, ALogP 3.64, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2
InChIKey: BBDIOEOZOCPPPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.92, ALogP 4, HBA 7, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C(c1cccs1)N(C)C2=O
InChIKey: LJWCFGKEXKGDIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.49, ALogP 3.59, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): Cc1ccc(C)c(Cc2c(C)nc3c(C(=O)N4CCOCC4)cnn3c2C)c1
InChIKey: JHBDJMFWGQKZQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.48, ALogP 3.03, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): CCCC1=Nc2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2Sc2ccccc21
InChIKey: IQTCJJCEZZOMIX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.58, ALogP 5.49, HBA 5, HBD 0, PSA 58.97, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)Nc1ncccc1C
InChIKey: KHGCQSUOOFXVEL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O
InChIKey: ZNWFQRNBCQLVPL-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 393.4, ALogP 2.33, HBA 7, HBD 1, PSA 91.68, QED 0.72
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)CC1.O=C(O)C(=O)O
InChIKey: NEVBJIYHVKDIHV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.42, ALogP 2.31, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12
InChIKey: DXEPXCUKAUZLHW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 572.83, ALogP 5.6, HBA 6, HBD 0, PSA 92.95, QED 0.23
Compound (SMILES): CC1CCCCN1C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
InChIKey: XXGUMFHEAQNEPS-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 432.5, ALogP 3.94, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1
InChIKey: QGHDIZNCZCVXAS-ATVHPVEESA-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 562.21, ALogP 4.39, HBA 4, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): c1cnc(N2CC[C@@]3(CCCNC3)C2)nc1
InChIKey: UNWSKTNURIHUQX-GFCCVEGCSA-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 218.3, ALogP 1.06, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)NC1CCCC1
InChIKey: UITQMRRHNIWMJP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.43, ALogP 3.22, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1
InChIKey: BUAMTDHTXZNPGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.46, ALogP 4.09, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): Cc1c(=O)n(OCc2ccc(Cl)cc2)c2ccccc2[n+]1[O-]
InChIKey: JWXGVPPYSBXODV-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 316.74, ALogP 2.23, HBA 4, HBD 0, PSA 58.17, QED 0.55
Compound (SMILES): CC(C)CCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O
InChIKey: JEXOXLNAQNBMDC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 3.55, HBA 5, HBD 1, PSA 84.13, QED 0.52
Compound (SMILES): COc1ccccc1NC1=NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1
InChIKey: DJASFOSCTMEIDT-ATVHPVEESA-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 353.45, ALogP 3.84, HBA 5, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-JLFKZYKSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): CCNC(=O)c1c(C)nc2ccccn12
InChIKey: SGVCYOLDXNXLSB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.25, ALogP 1.39, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)ccc1OC
InChIKey: QIEAHTNFXIDYID-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 461.54, ALogP 4.89, HBA 6, HBD 2, PSA 89.55, QED 0.39
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(-c4noc(C)n4)c3)CC2)c1
InChIKey: ZVRNFORUUOSVBV-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 454.55, ALogP 3.7, HBA 6, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: YRIYOXIYMPBVKY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 3.11, HBA 4, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCOCCN1CCCC1
InChIKey: ZGKPIEFSBDGDCY-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.46, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: YGPDTMWANKKGSY-MDWZMJQESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.48, ALogP 4.05, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DOUPKVGLUZDPMF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.24, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): COc1ccc(C#CC2C=CC(Oc3cc(C)cc(C)c3)C(CO)O2)cc1
InChIKey: JIVRVNBERPGICN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.44, ALogP 3.43, HBA 4, HBD 1, PSA 47.92, QED 0.67
Compound (SMILES): CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: YQHKHNYQZFTUED-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.54, ALogP 2.99, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: IFZFXUDYIJZCQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.52, ALogP 3.57, HBA 6, HBD 1, PSA 98.08, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)cc2)c1C
InChIKey: GSKSNSJJNBDWKN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.56, ALogP 3.61, HBA 8, HBD 3, PSA 142.87, QED 0.32
Compound (SMILES): Cc1noc(C)c1COC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BUYHBFXJANFBJK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.17, ALogP 3.88, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIKey: KYNXZWZCWMKJGS-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 319.43, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: KVIVNKCDSVPQHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 2.36, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])s2)c(=O)n(-c2ccccc2)n1C
InChIKey: VTUYVKHRYKFKCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 2.64, HBA 9, HBD 1, PSA 125.47, QED 0.36
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: WRJUFCDCMUDAFY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1C
InChIKey: QZFFLMOXIVIZTC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: HBKZNSMIRXWMIZ-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 409.49, ALogP 2.15, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1
InChIKey: MZYMRPQCDSLJFR-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 375.47, ALogP 3.55, HBA 5, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3ncc4c3-c3cc(C)ccc3OC4)CC2)cc1
InChIKey: RILOIWXRAVOKLH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.5, ALogP 3.11, HBA 6, HBD 0, PSA 59.83, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: OLXBWOXNBYMTNO-SFHVURJKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.6, ALogP 2.23, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Brc1ccc2[nH]c3c(NCc4ccccn4)ncnc3c2c1
InChIKey: WDIPMIUJHMRGCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.21, ALogP 3.88, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CC(Nc1nc(-c2cccc(Br)c2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO
InChIKey: UIJXKZJGLGMKLE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 605, ALogP 6.75, HBA 8, HBD 2, PSA 75.44, QED 0.2
Compound (SMILES): CC(C)COCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIKey: RQPYOCLYNKQFLM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.43, ALogP 1.86, HBA 8, HBD 1, PSA 100.74, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCC1CC1
InChIKey: VUPPEHIIKQISJY-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 309.37, ALogP 3.47, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)OC2=O
InChIKey: SGBRISRXPKHZNB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3915.89 nM (pChEMBL 5.409999847412109)
Descriptors: MW 330.23, ALogP 2.3, HBA 6, HBD 1, PSA 115.61, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccncc1
InChIKey: PHEVFRHVRUIOPA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 3.91, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: XKIQFNGFILGVNQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.38, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): CCC1(C)Cc2nc(O)c(C#N)cc2CO1
InChIKey: QJJKDPQXRFSKRT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 1.9, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): CCCCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-]
InChIKey: UJELOCWXISLRSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 1.71, HBA 7, HBD 0, PSA 90.62, QED 0.45
Compound (SMILES): Cc1ccc(OCCn2c(CCNC(=O)C(C)C)nc3ccccc32)cc1
InChIKey: CJVQRFZCPZIECX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.48, ALogP 3.74, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1
InChIKey: XCQJCMFAGNPYPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.9, ALogP 6.32, HBA 4, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): CC1=CC(C)(C)N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c2c(C)cc(C)cc21
InChIKey: FWOUEGMYDINJQC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.49, ALogP 4.52, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SYGTVVYSVWHRHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.78, ALogP 3.13, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CC1(C)OC2OC(COC(=O)c3ccccc3)C3OC(C)(C)OC3C2O1
InChIKey: PVMUOTUDLIZEAN-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 364.39, ALogP 2.24, HBA 7, HBD 0, PSA 72.45, QED 0.76
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: RQWNNDPAGKAWCK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.6, ALogP 4.85, HBA 8, HBD 1, PSA 100.92, QED 0.3
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O
InChIKey: FUNJESBLGUTDHN-FLIBITNWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.23, ALogP 2.16, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: BGBFZNCSRCMFNC-AZGAKELHSA-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 509.51, ALogP 4.66, HBA 9, HBD 1, PSA 110.78, QED 0.46
Compound (SMILES): COC(=O)C1(C(O)C(=O)c2ccc(C)cc2C)CCCCC1
InChIKey: MFNXYLVRSWKXFH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.39, ALogP 2.97, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21
InChIKey: NVTCILIHQIHPJF-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 392.91, ALogP 3.55, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1ccc(F)cc1
InChIKey: WVRYZKBUNRHWCZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 5.51, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2NC(=O)c2cccs2)cc1
InChIKey: CJEYMMOYDREDAI-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 363.42, ALogP 2.04, HBA 6, HBD 2, PSA 101.03, QED 0.74
Compound (SMILES): O=C(CN1C(=O)CSC1=O)Nc1ccc2c(c1)OCCO2
InChIKey: AJOBPAWMSQNFDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.32, ALogP 1.09, HBA 6, HBD 1, PSA 84.94, QED 0.9
Compound (SMILES): c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: FTDGGRHJBHXDNG-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 333.38, ALogP 2.65, HBA 8, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIKey: VRRLWVYEQOEWKV-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 376.28, ALogP 3.94, HBA 5, HBD 1, PSA 59.22, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)c1noc2c1CCCCC2
InChIKey: RKJAKQXVMRPJJT-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 248.33, ALogP 2.62, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1ccccc1N=C(S)NC1CCCC1
InChIKey: GJPLRZBCCJMNTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.37, ALogP 3.44, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(Br)o1
InChIKey: MGAILJXWXNIMOH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.19, ALogP 4.96, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)c1
InChIKey: KWEXZMBPEWLCEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.6, ALogP 5.23, HBA 5, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)CCc2ccccc2)C1
InChIKey: OXWXZIOXNXGEQV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 231.34, ALogP 2.88, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: VLGJOAPBJSCFFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.89, ALogP 3.1, HBA 6, HBD 0, PSA 83.99, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(S)=NC2CCCCC2)CC1
InChIKey: FHPMHMBHBRZFBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 299.44, ALogP 2.38, HBA 3, HBD 1, PSA 45.14, QED 0.48
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21
InChIKey: LQQAHBSGUAGJTR-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 326.36, ALogP 1.09, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CC(/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O)=C\c1ccccc1
InChIKey: KCPBIJRLUJKCAR-MNPLYOLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.58, ALogP 4.04, HBA 5, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)c3ccccc3)nc21
InChIKey: UTCSFZAWSRTXFH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.43, ALogP 3.97, HBA 6, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: YBOQZPGGYWKXBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.84, ALogP 2.79, HBA 7, HBD 0, PSA 97.4, QED 0.48
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: HZSJKGMPEXGXBV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.28, ALogP 2.57, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cccn2c(=O)c3cc(Cl)ccc3nc12
InChIKey: NJJNIZKEOTVMPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.95, ALogP 3.05, HBA 6, HBD 1, PSA 69.95, QED 0.46
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: HYEZEPBOPWSVHP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.5, ALogP 2.73, HBA 6, HBD 0, PSA 89.59, QED 0.59
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: JWRDXXGTBQOHBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.56, ALogP 3.17, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(-c4cccn4C)nc3c2)cc1
InChIKey: QVQGHWGGPSPHNZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.45, ALogP 3.68, HBA 4, HBD 2, PSA 79.78, QED 0.58
Compound (SMILES): CCOC(=O)C1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: LQFSYWYGZHWLIW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 2.4, HBA 4, HBD 2, PSA 75.63, QED 0.66