lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2Sc3nc(O)sc3C(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QJKNMDBYTWNCSZ-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 394.48, ALogP 3.64, HBA 6, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccnc3)nc2c1
InChIKey: VUEUWVCXYUPRHK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CSc1n[nH]c(-c2sccc2OCc2ccc(C)cc2)n1
InChIKey: AYCPBZQNSMAHNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.44, ALogP 4.14, HBA 5, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: DIWQOSQDPFLQIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1
InChIKey: PDIBOQMOKOEPCF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: UOAJUIFGGYTAHR-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.45, ALogP 1.72, HBA 8, HBD 0, PSA 96.93, QED 0.63
Compound (SMILES): Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIKey: GGCVEYAQRYFNCA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 300.38, ALogP 3.17, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12
InChIKey: YLAPLRUSEFEXKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 1.67, HBA 8, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: KSJKMKHVFKBESZ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1
InChIKey: GKKZTCMIWNFDFF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.78, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)nc1
InChIKey: FOQQTJLYFHHEML-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.28, ALogP 0.74, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): COc1cc(CNc2ccc(N3CCCCC3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIKey: BGLFXAIRRRFKQS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.57, ALogP 4.59, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): CCO/C=C1/C(=O)N(C(C)=O)c2ccccc21
InChIKey: IKDAMECWXCJUBP-DHZHZOJOSA-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 231.25, ALogP 1.96, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(C)=O)cc12
InChIKey: VQQOROPVLBKXFO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.32, ALogP 1.64, HBA 5, HBD 2, PSA 80.68, QED 0.87
Compound (SMILES): CCCc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C.Cl
InChIKey: AFZPECFIZHNTGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.3, ALogP 1.71, HBA 4, HBD 1, PSA 55.61, QED 0.75
Compound (SMILES): Cc1occc1-c1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIKey: DBQYQLSCEONNNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.23, ALogP 3.12, HBA 8, HBD 0, PSA 138.34, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KUXCIZNQPKXTQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.47, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: HVHKOSSERGSRCI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 298.37, ALogP 3.02, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CC(C)OCCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIKey: UPPLCDLRNNIKMC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.96, ALogP 4.07, HBA 6, HBD 0, PSA 75.63, QED 0.51
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccccc4)CC3)sc2n1
InChIKey: HLQGESGMSNZEBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.48, ALogP 1.99, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): C=CCNc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIKey: GQTQOVVLIYWWGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.35, ALogP 2.59, HBA 8, HBD 1, PSA 93.84, QED 0.5
Compound (SMILES): CC1OC1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-UHFFFAOYSA-L
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: IAKKIHNNOHKIJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.47, ALogP 3.08, HBA 7, HBD 1, PSA 63.58, QED 0.93
Compound (SMILES): CC(C)CN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O
InChIKey: CGVJGVZVCFPSHW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.27, ALogP 1.48, HBA 4, HBD 2, PSA 91.65, QED 0.82
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21
InChIKey: XBPLTFIKHVYSDD-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 419.49, ALogP 4, HBA 6, HBD 0, PSA 63.39, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)c(C)oc3c2)cc1
InChIKey: RUUZMHMJARZKEC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.54, ALogP 4.26, HBA 8, HBD 1, PSA 145.82, QED 0.16
Compound (SMILES): Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)c2cc1C
InChIKey: ARXZFTKAXYGNOH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.46, ALogP 4.41, HBA 5, HBD 1, PSA 69.17, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2NC(=O)c2ccco2)C(C)C)cc1
InChIKey: IQGNXLWZJKTRRO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 478.51, ALogP 2.76, HBA 6, HBD 4, PSA 138.77, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)c1
InChIKey: ZVLNRKYQNKQIIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.46, ALogP 2.33, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIKey: AEKUIMSEOPFUFJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 585.64, ALogP 3.85, HBA 9, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1
InChIKey: LEGVOMLQZWNAFK-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.33, ALogP 3.16, HBA 4, HBD 1, PSA 67.76, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1
InChIKey: HPIVQSYLMYADQE-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 275.37, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIKey: NVNPIWMHTIWZNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.47, ALogP 2.09, HBA 3, HBD 6, PSA 89.25, QED 0.36
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NCC(=O)c1ccccc1
InChIKey: WTYBPWVNBQIZRO-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 326.38, ALogP 2.92, HBA 5, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccco1
InChIKey: JZBAFOVSERFSFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 4.32, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): Clc1ccccc1-c1nnc2c3cnn(-c4ccccc4)c3ncn12
InChIKey: RJMDCFPFSWTPHM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.78, ALogP 3.78, HBA 6, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]2C)cc1
InChIKey: NGMCECBPHRTPDZ-QBVVTYTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.56, ALogP 1.47, HBA 7, HBD 2, PSA 127.87, QED 0.51
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1CCCc2ccccc21
InChIKey: INDRMZHJRDHDPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.48, ALogP 3.73, HBA 7, HBD 1, PSA 84.14, QED 0.39
Compound (SMILES): CC1CN(CCOCCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: FSPLVEHSGCNILF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.48, ALogP 3.86, HBA 4, HBD 0, PSA 30.93, QED 0.67
Compound (SMILES): COc1ccc(Cn2nnnc2CN(CCCN2CCOCC2)Cc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: YZVGBGFYZVCEFF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 533.63, ALogP 2.72, HBA 11, HBD 1, PSA 110.89, QED 0.29
Compound (SMILES): Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1
InChIKey: SQXCLJSWOXEJEY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.39, ALogP 3.73, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2ccccc2F)c2ncn(C(C)C)c2c1
InChIKey: QEVWSYHXOACUCN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.44, ALogP 4.16, HBA 5, HBD 2, PSA 76.38, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1
InChIKey: XBTZIZHOWTUCKT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 420.89, ALogP 4.32, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LXUAKKZKRHUCGS-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 325.41, ALogP 3.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1n[nH]c(O)c1C(c1cc2c(cc1Br)OCO2)c1c(C)n[nH]c1O
InChIKey: VAQGYTNSZGEDEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.22, ALogP 2.83, HBA 6, HBD 4, PSA 116.28, QED 0.53
Compound (SMILES): C=CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: NQYSNYAVVUPZLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.44, ALogP 4.54, HBA 3, HBD 0, PSA 36.68, QED 0.6
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NC3CCCCCC3)o2)cc1
InChIKey: GRQFYPMSNWNBDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 4.16, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1
InChIKey: STNHLCHYIAWFOR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.55, ALogP 2.83, HBA 9, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2C1c1ccc(Cl)cc1
InChIKey: OCXSJMOJNLTLHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.91, ALogP 2.96, HBA 8, HBD 1, PSA 101.37, QED 0.57
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: ONDDXHVCGRDWEB-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.48, ALogP 3.49, HBA 4, HBD 3, PSA 100.44, QED 0.67
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(F)cc1
InChIKey: GTJNUCRUOWBWEW-BQYQJAHWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 193.22, ALogP 2.08, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc2sccn2c1=O
InChIKey: SEEBZSXGWQRHLB-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 224.24, ALogP 0.93, HBA 6, HBD 0, PSA 60.67, QED 0.71
Compound (SMILES): COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: AEALYBTZQMLFBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.81, ALogP 3.87, HBA 7, HBD 0, PSA 65.22, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: CSRQXANDFSWSFT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.48, ALogP 2.23, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): CN(C)/C=C1/Oc2c(ccc3ccccc23)C1=O
InChIKey: IPKDJMFWSTXQLF-UKTHLTGXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.27, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1CC
InChIKey: TWHZSYKTDWNIKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.52, ALogP 5.67, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): Cc1ccc(OCCSc2nnc(-c3cccs3)o2)cc1Cl
InChIKey: MQSANPHSNOMXHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.87, ALogP 4.93, HBA 6, HBD 0, PSA 48.15, QED 0.46
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(C)=O)c2)c1
InChIKey: ZEFDRVDMSPHPTO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.45, ALogP 2.36, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LNLJVJHBSBWWRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: GCTSNNGKSFWQPQ-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 325.82, ALogP 3.76, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): N#C/C(=C\c1c(N2CCCCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
InChIKey: ZKQTVQCPZYYYHG-NTCAYCPXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.51, ALogP 0.9, HBA 8, HBD 1, PSA 124.64, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)CNc2ccccc2)cc1
InChIKey: ZQDKPOUDFAOKKS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 225.29, ALogP 3.29, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nc1ccccc1
InChIKey: JIZUXXRVVOIGHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.32, ALogP 4.73, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCc3ccccc32)cc(OC)c1OC
InChIKey: ZOOGHUYGVFCZSW-ZHACJKMWSA-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 353.42, ALogP 3.71, HBA 4, HBD 0, PSA 48, QED 0.77
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCC4CCCO4)cc3)c(=O)c2cc1OC
InChIKey: YLKCZLXQFCOXBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.47, ALogP 1.66, HBA 7, HBD 2, PSA 111.65, QED 0.58
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC
InChIKey: NTSJSWNLUHYQIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.44, ALogP 2.48, HBA 8, HBD 0, PSA 86.92, QED 0.68
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: IKDRWQHOOLNCFI-KHEPKPQXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.52, ALogP 5.21, HBA 4, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): O=C(Cn1c2c(c(-c3ccccc3)cc1=O)CCCC2)N1CCCCCC1
InChIKey: BQBWBLNEWUYIBI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.49, ALogP 3.8, HBA 3, HBD 0, PSA 42.31, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc(C(C)=O)c1C
InChIKey: DTQGWPNMKGVHBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.91, ALogP 2.54, HBA 9, HBD 1, PSA 132.39, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)s1
InChIKey: FJOHGXGBKDFIAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.79, ALogP 3.81, HBA 5, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N(C)C)c3nnnn3c12
InChIKey: FAWVCGZLTKPQNN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.44, ALogP 3.41, HBA 5, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: YQNFSVOUPCBMEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.57, ALogP 1.87, HBA 7, HBD 2, PSA 86.38, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)nc1
InChIKey: CRXKFJABNLINMM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.34, ALogP 2.33, HBA 4, HBD 0, PSA 30.29, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: BLXGJORAPNIJTJ-WYMLVPIESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.57, ALogP 3.12, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1
InChIKey: CKOPPPYIZRXGNB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.52, ALogP 2.7, HBA 7, HBD 1, PSA 105.67, QED 0.65
Compound (SMILES): Oc1c2c(nc3c(-c4ccccc4)cnn13)CCCC2
InChIKey: OKDCZBAWXVAYKJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 2.98, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1
InChIKey: KUPHADCYJUEFHU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.55, ALogP 2.85, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): Fc1ccccc1Nc1nc2ccccc2o1
InChIKey: GTQPALXDPCVVNX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 228.23, ALogP 3.71, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(-c3ccc(OC)cc3)oc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: NCLSUJGTYSYTSJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.46, ALogP 4.85, HBA 7, HBD 1, PSA 90.24, QED 0.48
Compound (SMILES): O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2ccccc2c1
InChIKey: BRAWSIIECGMQJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.99, ALogP 3.75, HBA 4, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(C)nc3ccccc3c2o1
InChIKey: RTKLGPKHHCHQMK-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 337.42, ALogP 3.5, HBA 4, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccc(F)cc2)no1)N1CCCC1
InChIKey: JRZFNUSNDHFQLH-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 337.35, ALogP 3.78, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3Cl)nc2c1
InChIKey: AZNHSZRQYCDESQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 20945.32 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.97, ALogP 3.75, HBA 8, HBD 1, PSA 99.52, QED 0.31
Compound (SMILES): COc1ccc(N/C(=C/[N+](=O)[O-])SC)cc1
InChIKey: KTGOPTAYWAHLCN-YFHOEESVSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.28, ALogP 2.55, HBA 5, HBD 1, PSA 64.4, QED 0.63
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccco1
InChIKey: NUKIUZWHVLPGCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.54, ALogP 4.45, HBA 6, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1C
InChIKey: UQXADPWYDJVBAP-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 477.52, ALogP 3.07, HBA 8, HBD 2, PSA 130.41, QED 0.36