lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nnc3sc(C4CCCCC4)nn23)cc(OC)c1OC
InChIKey: ZZTWZBDVRVOFDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): CC(C)=CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MWGWKBBWJNEYAQ-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 278.26, ALogP 2.04, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): COCCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12
InChIKey: CEYWUFWJQVXUIB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.46, ALogP 3.76, HBA 6, HBD 1, PSA 68.62, QED 0.51
Compound (SMILES): COc1ccc(CNCC2COc3ccccc3O2)cc1.O=C(O)C(=O)O
InChIKey: YHNVZNWJAXIURV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 285.34, ALogP 2.62, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): COC(=O)C(O)(CC(=O)c1ccc(OC)cc1)C(F)(F)F
InChIKey: ROVPZRAZJPITKN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.24, ALogP 1.73, HBA 5, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Cn3c(=S)[nH]c4ncccc4c3=O)CC2)cc1
InChIKey: CIKAYQLDEFAUAA-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 423.5, ALogP 2.01, HBA 7, HBD 1, PSA 91.3, QED 0.51
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O
InChIKey: JGWYIBIVRAMNHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.42, ALogP 2.95, HBA 4, HBD 2, PSA 83.96, QED 0.62
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIKey: FRKXMKOEGOYXQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.36, ALogP 3, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Cl)cc3Cl)cc2c1C(=O)O
InChIKey: VLNKGYVMUWTEAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.19, ALogP 5.33, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIKey: ITRHUIJAZOOGTM-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 386.47, ALogP 4.07, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): COCCN(CCOC)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: VTCYCBRQXGEKRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 3.3, HBA 7, HBD 0, PSA 90.62, QED 0.41
Compound (SMILES): O=C(NCc1ccco1)C(=S)N1CCCC1
InChIKey: NSWGNLFMZMWOGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.31, ALogP 1.32, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): O=C(CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F)Nc1ccccc1
InChIKey: RFVIXAAUEFKTBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.48, ALogP 5, HBA 6, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)n1
InChIKey: XHNVQKMVYSHYEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.56, ALogP 4.25, HBA 7, HBD 2, PSA 144.19, QED 0.37
Compound (SMILES): C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChIKey: ZYHMJXZULPZUED-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 350.48, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SZWACQIGHQJETQ-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 344.37, ALogP 3.46, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIKey: ZQXQOFISQNXAPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 2.66, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: BQRKTURWLVUUPM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.98, ALogP 3, HBA 7, HBD 1, PSA 126.4, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2
InChIKey: GEKASRWHFBJQTG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.79, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Br.Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(C(=O)O)cc2)n1
InChIKey: WSOJTUFHUUTOJF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.52, ALogP 5.27, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12
InChIKey: OPMLPKQTOYWIOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: QYZYDUDBHXDXIK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.27, ALogP 3.25, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)CC1
InChIKey: FCEOXSSYUQKRSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.56, ALogP 4.15, HBA 8, HBD 0, PSA 75.86, QED 0.35
Compound (SMILES): c1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: KDWADCDCAPDAQP-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 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIKey: HMBPILWBPWGBMK-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 456.5, ALogP 2.23, HBA 7, HBD 2, PSA 130.84, QED 0.52
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccccc1)nn2C
InChIKey: IXLBQQFFCVNEKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.28, HBA 4, HBD 2, PSA 62.19, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1
InChIKey: WRFNDRNGYIEWKH-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 453.57, ALogP 5.82, HBA 7, HBD 0, PSA 69.63, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: HUTVLWQMPCADJV-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 451.59, ALogP 2.62, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(C(=O)c1cnccn1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: OEGZNMVKMNFIJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.61, ALogP 3.54, HBA 7, HBD 1, PSA 102.12, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1nnc(SCC(=O)NC2CC3CCC2C3)n1CC
InChIKey: CWPYVDQQUPMLSF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.55, ALogP 3.76, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1-c1ccccc1
InChIKey: CWYKFLFYCLVQPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.52, ALogP 3.62, HBA 9, HBD 2, PSA 127.83, QED 0.4
Compound (SMILES): CC(OC(=O)C1CC1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: PVIZCPFRCFMYAP-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 335.71, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)o1
InChIKey: OYZCPNSESUXTRK-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 334.38, ALogP 3.77, HBA 3, HBD 2, PSA 71.34, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1ccccc1OC
InChIKey: UZBLKLZSJHOPQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.46, ALogP 5.38, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)CC(=O)Nc3ccccc3)o2)cc1
InChIKey: OQGCIWOTXMJEAV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 3.65, HBA 7, HBD 1, PSA 94.32, QED 0.43
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIKey: NUKZRFNSWOXVGX-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 304.41, ALogP 0.3, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1
InChIKey: PJNFIHMAJOAOOP-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 337.4, ALogP 1.96, HBA 7, HBD 1, PSA 104.28, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)CN2CCSc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: DONSRWNUCBMUSB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.61, ALogP 3.58, HBA 5, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(S)=NCCc2ccccc2)sc2c1CC(C(C)C)OC2
InChIKey: IDSHCXZAECMYSX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.61, ALogP 4.96, HBA 5, HBD 2, PSA 59.92, QED 0.28
Compound (SMILES): c1csc(C(c2nnnn2C2CCCC2)N2CCCC3(CCCCC3)C2)c1
InChIKey: CZUOQFOYBRXZRA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.58, ALogP 4.99, HBA 6, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: SODRUIDWSWLJID-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 393.47, ALogP 2.97, HBA 7, HBD 2, PSA 83.2, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)no2)cc1
InChIKey: GIQWENAVSMMBGZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.33, ALogP 2.98, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)cc2s1
InChIKey: QTHXONUGLITSKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.47, ALogP 3.88, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc(OC)c1OC
InChIKey: ZPUBVRAEKCQDTM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 516.51, ALogP 4.45, HBA 9, HBD 1, PSA 114.44, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)cc1OC
InChIKey: MUMJQUMXEUZWNO-CSKARUKUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 2.67, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): Cc1cccc(N=C(S)N(CCN(C)C)C(C)c2ccccn2)c1
InChIKey: XYGZWRZGRPLRLS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.51, ALogP 3.93, HBA 3, HBD 1, PSA 31.73, QED 0.49
Compound (SMILES): COc1nc2ccccc2nc1CCC(=O)O
InChIKey: CTIQZKAWWUSNIN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 72.31, QED 0.87
Compound (SMILES): Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: JQOOXOCEFBSNIB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.51, ALogP 5.21, HBA 5, HBD 2, PSA 109.75, QED 0.25
Compound (SMILES): CCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1
InChIKey: WSVDAIXREAWLBW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.39, ALogP 2.18, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(C(=O)N(C)c4ccccc42)C(C#N)=C(N)O3)cc1
InChIKey: DVDLGUYQPTUTJI-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 429.51, ALogP 3.36, HBA 6, HBD 2, PSA 108.03, QED 0.62
Compound (SMILES): COc1ccc(NC2=CC(c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: INKUVBMAPRSNKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.45, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cl)c(N2C(=O)Nc3ccccc3N2O)c1
InChIKey: VEJQZSQWRMMPGC-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 319.7, ALogP 3.2, HBA 4, HBD 3, PSA 93.11, QED 0.79
Compound (SMILES): CSc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIKey: IRHRNYQQUZDAPO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.52, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1
InChIKey: JKNBIUIRXYGCIG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.88, ALogP 2.4, HBA 6, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): N#Cc1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCCCC2
InChIKey: NRXLIAAAKNANIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.44, ALogP 4.44, HBA 5, HBD 2, PSA 79.6, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)ccc1Cl
InChIKey: BXFGVHSSMYFTDB-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 499.46, ALogP 4.03, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(O)n2)c1
InChIKey: XNTJLUGWDJJUFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.23, ALogP 3.35, HBA 4, HBD 1, PSA 66.14, QED 0.92
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIKey: SHGATLGVIQNTLA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.44, ALogP 2.33, HBA 7, HBD 3, PSA 114.72, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1
InChIKey: BQXGJXJTMPSIGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 2.91, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1
InChIKey: XGTPLSKNYNSLQG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 398.8, ALogP 4.45, HBA 6, HBD 0, PSA 99.4, QED 0.27
Compound (SMILES): CCCc1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: SNIQBCMRFMSIBF-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 413.48, ALogP 3.87, HBA 6, HBD 0, PSA 77.78, QED 0.51
Compound (SMILES): O=C(CSc1ccccc1)NN1C(=O)c2ccccc2C1=O
InChIKey: JYWOJZSBCMJMLR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 54430 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.35, ALogP 2.11, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: KHWDRJIQHOCJAH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 334.35, ALogP 2.34, HBA 7, HBD 1, PSA 86.75, QED 0.86
Compound (SMILES): COc1cc(C)ccc1OCCOCCOc1c(C)cc(C)cc1Br
InChIKey: ZBLWZLWCAOPJQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.32, ALogP 4.86, HBA 4, HBD 0, PSA 36.92, QED 0.55
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)OC)N(CC(=O)OC)C2=S)cc1
InChIKey: JCGPBCCLAUQGQR-UYRXBGFRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.53, ALogP 2.78, HBA 8, HBD 0, PSA 94.61, QED 0.3
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1OC
InChIKey: MHNHWWDDBVDXGJ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.49, ALogP 3.68, HBA 7, HBD 3, PSA 111.06, QED 0.46
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2cc3ccccc3s2)cc1F
InChIKey: NHRLRBGLAWZCPR-YLHMUXNLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.61, ALogP 7.62, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): CCNc1cccc2c1C(=O)N(C)C2=O
InChIKey: DFYMARXWSZBIQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 204.23, ALogP 1.34, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1ccccc1O
InChIKey: SQBHJLGHSCLKST-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 327.38, ALogP 2.69, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: VBLSKDCBYBLTKM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.57, ALogP 4.81, HBA 7, HBD 2, PSA 113.94, QED 0.36
Compound (SMILES): CCOc1cccc(CNCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c1O.O=C(O)C(=O)O
InChIKey: GRTABGONPOCGOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.42, ALogP 4.81, HBA 4, HBD 3, PSA 66.51, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIKey: LZNWUXDMQPUUDR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.71, ALogP 3.47, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCCNC(=O)Nc1ccc(C)cc1C
InChIKey: ZJCZTCJPRKXFFU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 206.29, ALogP 2.83, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2CCNC(=O)C2)cc(OC)c1C
InChIKey: GENHMENTHKOIBO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.31, ALogP 0.58, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O
InChIKey: VGCCUZWMJVFRNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.52, ALogP 3.36, HBA 7, HBD 1, PSA 74.74, QED 0.53
Compound (SMILES): NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1CCc1ccccc1
InChIKey: GAJIWVOIDXVOSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.92, ALogP 3.36, HBA 6, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)Nc1cccnc1
InChIKey: JBPIVNLRBIRAHL-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 299.36, ALogP 2.49, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCCc2ccccc21
InChIKey: FDBSGTOODAXOCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.35, ALogP 3.93, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1
InChIKey: HCEDOSOIEDVVLH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.31, ALogP 4.02, HBA 7, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3ccccc3C)CC1)CC(C)O2
InChIKey: PITJTAOVKSIULQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.54, ALogP 4.04, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(Sc2nc3ccccc3s2)c2nonc12
InChIKey: PPYQSLDCNMIKJX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.42, ALogP 3.3, HBA 10, HBD 2, PSA 127.21, QED 0.38
Compound (SMILES): CNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: JMXXKCFKWMHVBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 221.26, ALogP 2.24, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1
InChIKey: LIMYWNLUDQCDKK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.08, HBA 7, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): CCN(C(=O)C(C)N1C(=O)/C(=C/c2ccco2)SC1=S)C1CCS(=O)(=O)C1
InChIKey: YMJPRKOKDBOVNU-ZROIWOOFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.56, ALogP 1.9, HBA 7, HBD 0, PSA 87.9, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Cn2cnc3ccccc3c2=O)c(C)n1C1CC1
InChIKey: BRVVCZVEDWXXNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.38, ALogP 3.03, HBA 5, HBD 0, PSA 56.89, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: OBDAENMBAXIKKG-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6874 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.29, ALogP 1.61, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: VXLCTYCNPCKCHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.37, ALogP 2.79, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)Nc2ccc(C(=O)OC)cc2)NC1=O
InChIKey: UTCVYUIIZZEOHZ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 1.18, HBA 6, HBD 2, PSA 113.93, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1
InChIKey: GEPLYSVALNSRPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.12, ALogP 5.53, HBA 6, HBD 0, PSA 61, QED 0.49
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: MOEGQGZBBWZBRS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.31, ALogP 4.12, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NN3CCOCC3)cc2)C1
InChIKey: NSQDLKQAMCSIIX-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 381.5, ALogP 1.33, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): COc1cc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: YNTOGQLUYIKTMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.37, ALogP 4.3, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC(=O)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2nc1Cl
InChIKey: OXEWDBNFEUZIQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.89, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.61