lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: VELHMBMEVMTWAM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.42, ALogP 4.29, HBA 7, HBD 1, PSA 133.2, QED 0.33
Compound (SMILES): CCC(=O)Nc1cccc(-c2cn3ccccc3n2)c1
InChIKey: WYOAJTDSENSNDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.35, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1
InChIKey: SGTCGIPUSZNWRO-GZTJUZNOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.59, ALogP 4.7, HBA 6, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21
InChIKey: LOQNBSAHBPBTMV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.02, ALogP 3.32, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1
InChIKey: FEJDNFJGJKXZSD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.5, ALogP 1.86, HBA 7, HBD 2, PSA 124.86, QED 0.53
Compound (SMILES): O=C1CC(N2CC=C(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: UMAYLZUVWVGGFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.38, ALogP 3.39, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccncc1
InChIKey: XCEWNDQUGDHZOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 2.09, HBA 5, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1
InChIKey: BEQIWVSJHWBFOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.38, ALogP 3.14, HBA 7, HBD 0, PSA 78.67, QED 0.71
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIKey: BAURRNRAFNHHFA-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 429.95, ALogP 3.97, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CC(=O)NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O
InChIKey: ZPKLGZLJWFSQNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.38, ALogP 0.19, HBA 6, HBD 2, PSA 109.41, QED 0.81
Compound (SMILES): Cc1onc(C(=O)NN)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WXUORVJUXOZZSW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.49, ALogP 2.13, HBA 6, HBD 2, PSA 104.7, QED 0.37
Compound (SMILES): CN1C(=O)C(=Cc2c(OCc3cnc(Cl)s3)ccc3ccccc23)C(=O)N(C)C1=O
InChIKey: YFGYNPKWBYVYSW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.9, ALogP 3.96, HBA 6, HBD 0, PSA 79.81, QED 0.45
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCCC1
InChIKey: ZDQYBNRAGANZJT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.45, ALogP 2.57, HBA 7, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: XZAOMSOMLHFVOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 1.98, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: QICAHGAQWKVDFT-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 377.4, ALogP 1.98, HBA 7, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(S)n21
InChIKey: ZMLCRHOHOXICIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.32, ALogP 2.53, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): O=C(CCl)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: WKYPWNQLZYITNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.68, ALogP 0.65, HBA 5, HBD 4, PSA 111.55, QED 0.48
Compound (SMILES): C=CCNc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: KVKLSYWNMUHISZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 3.89, HBA 4, HBD 1, PSA 61.85, QED 0.72
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC1COc2ccccc2O1
InChIKey: KEQPHWAWQYSUGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 3.69, HBA 7, HBD 1, PSA 86.99, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1
InChIKey: GQQBBYVKFRESMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.44, ALogP 3.53, HBA 6, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): COc1cccc(Nc2nnc(S)s2)c1
InChIKey: ONDKHRAMZDCFFC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.32, ALogP 2.58, HBA 6, HBD 2, PSA 47.04, QED 0.81
Compound (SMILES): CC(C)C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: YBTHMBDFFKSYMV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  51100 nM (pChEMBL 4.291999816894531)
Descriptors: MW 254.33, ALogP 4.02, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1cc2c(C(=O)O)c(C)n(-c3ccccc3)c2c2ccccc12
InChIKey: PKTLXGAGORPEHN-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 331.37, ALogP 4.8, HBA 3, HBD 1, PSA 51.46, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1ccccc1
InChIKey: ZARADXLJZPLRIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.27, ALogP 4.1, HBA 4, HBD 1, PSA 64.4, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(NC(=O)c2ccco2)cc1
InChIKey: SINMLWCQHFENJB-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 391.21, ALogP 5.45, HBA 4, HBD 2, PSA 80.57, QED 0.62
Compound (SMILES): COc1ccc(CCN(Cc2nc(O)c3ccccc3n2)C(=O)c2ccco2)cc1OC
InChIKey: DGTDSQWQYNGFBG-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 433.46, ALogP 3.83, HBA 7, HBD 1, PSA 97.92, QED 0.45
Compound (SMILES): O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ODLBDKOKEDBIMY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.55, ALogP 1.88, HBA 4, HBD 0, PSA 78, QED 0.71
Compound (SMILES): COCCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: SRKNPOBWGCUDTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.29, ALogP 1.68, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: CPHFURNGUZCKJW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.54, ALogP 4.28, HBA 8, HBD 1, PSA 92.08, QED 0.33
Compound (SMILES): COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F
InChIKey: JBWDHCGTOVLRIE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.42, ALogP 3.76, HBA 5, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIKey: LANQDYYHBMIBCM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.5, ALogP 1.75, HBA 6, HBD 2, PSA 121.34, QED 0.58
Compound (SMILES): CN(CCC#N)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: DCVWMSUSXZXKIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.49, ALogP 3.82, HBA 6, HBD 0, PSA 69.88, QED 0.49
Compound (SMILES): CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: IPCOBFCCYGVYGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.52, ALogP 3.42, HBA 6, HBD 0, PSA 75.63, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1N
InChIKey: KVJQVOWSLKHYOA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.37, ALogP 2.21, HBA 7, HBD 1, PSA 95.17, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(C)cc2)cn1
InChIKey: UKBGNIASULYWLD-FOCLMDBBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.3, ALogP 3.93, HBA 4, HBD 1, PSA 74.28, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCCC1
InChIKey: QELAFRIZEKCQTC-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 242.32, ALogP 2.75, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: VOPGNSWVSUEHNT-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 418.98, ALogP 4.25, HBA 5, HBD 1, PSA 44.54, QED 0.64
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: YHEGOWAWRJPXJC-INIZCTEOSA-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 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: HYQKIFVIESVMFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.63, ALogP 4.88, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C
InChIKey: JPBYRMUCCOLYTQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.95, ALogP 5.33, HBA 4, HBD 3, PSA 79.04, QED 0.37
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1cccs1
InChIKey: MMBGMSZGMHEOIQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.88, ALogP 4, HBA 6, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: OTAUBGBJDCIQBO-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 475.01, ALogP 4.3, HBA 5, HBD 2, PSA 90.65, QED 0.4
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIKey: UFLSJHIMQGXCSZ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.5, ALogP 3.26, HBA 5, HBD 0, PSA 55.2, QED 0.38
Compound (SMILES): CCOCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: BLWDBJFTETXIAE-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 377.9, ALogP 4.11, HBA 5, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C
InChIKey: MDPIEEVCGADTQR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.45, ALogP 4.6, HBA 7, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1ccc(Br)cc1
InChIKey: AIRNVSMLCFKUHW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11066 nM (pChEMBL 4.955999851226807)
Descriptors: MW 311.13, ALogP 1.54, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)cc1
InChIKey: VURCNTHEWBUEKA-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 379.49, ALogP 4.12, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cn1c(N=Nc2ccccc2)nc2ccccc21
InChIKey: INKMRFJWZYZHIL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.28, ALogP 3.99, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: VCGLWHOZWVVEMQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.54, ALogP 3.32, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1cccs1
InChIKey: PGMYLDPZRWWFCZ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCCCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1
InChIKey: FCLYWPVTPIFLNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.59, ALogP 3.92, HBA 7, HBD 0, PSA 89.29, QED 0.3
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIKey: FIUNXRLMZHVJPJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 252.66, ALogP 2.58, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: OEGUUDIRAOYLSR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 381.22, ALogP 2.31, HBA 5, HBD 1, PSA 84.3, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FAFIQMQIJLEIEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 556.09, ALogP 3.78, HBA 7, HBD 2, PSA 121.88, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OCC
InChIKey: FNVAUFXJWDEMQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.55, HBA 6, HBD 1, PSA 87, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CNCc2ccccc2)cc1Br.Cl
InChIKey: RHPBQQZOHXWHRL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.23, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1C
InChIKey: RAVQVXZFVRJADP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.63, ALogP 6.08, HBA 4, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccccc4Cl)nc32)c1
InChIKey: VHMKHPSWWIOTKE-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 379.81, ALogP 3.25, HBA 6, HBD 2, PSA 106.92, QED 0.57
Compound (SMILES): CCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NSNDRLGIYQTBNK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.38, ALogP 3.47, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2N)cc1
InChIKey: NUAGXUJVJWBMOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.32, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1
InChIKey: BVZSPCSHPWPXPV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.42, ALogP 4.62, HBA 6, HBD 3, PSA 116.28, QED 0.41
Compound (SMILES): O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Cl
InChIKey: ZDMZAAOIAXENOR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.79, ALogP 3.93, HBA 5, HBD 1, PSA 68.54, QED 0.91
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(Cl)c1
InChIKey: KERYBVXPXPANOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCOc1ccccc1-c1nc2c(=O)[nH]c(=O)n(C)c2[nH]1
InChIKey: QZRJHXGJBFULGG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.32, ALogP 1.41, HBA 5, HBD 2, PSA 92.77, QED 0.76
Compound (SMILES): c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1
InChIKey: GIHHSIWXIBJGDM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.43, ALogP 4.12, HBA 6, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C
InChIKey: FJZDNPYEPPHCKQ-VMPITWQZSA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(c3ccc(NC(=O)/C=C(/C(=O)O)c4ccccc4)cc3)CC2)c1
InChIKey: USASQUGPKVWPIK-NCELDCMTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 4.43, HBA 4, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1O
InChIKey: BWCLPNGLALERQB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2
InChIKey: PJCMAJHHEQSHDR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 3.57, HBA 6, HBD 0, PSA 61.56, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: GAGHEUKNXRQNDJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 532.58, ALogP 2.38, HBA 8, HBD 2, PSA 165.02, QED 0.28
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: QMHJMPXIEJHINY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.42, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.65
Compound (SMILES): O=C(O)Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIKey: FYGIBSRJUCZXNU-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.8, ALogP 3.48, HBA 4, HBD 2, PSA 91.64, QED 0.52
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc2c[nH]nc2c1
InChIKey: SVGIDUTZYYPDQM-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 302.79, ALogP 4.03, HBA 2, HBD 3, PSA 52.74, QED 0.63
Compound (SMILES): O=c1c(Cl)c(NCCCO)cnn1-c1nc2ccccc2[nH]1
InChIKey: ZSWZCUMPNINDEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.75, ALogP 1.56, HBA 6, HBD 3, PSA 95.83, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1
InChIKey: HUFCAJDEYUITEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.76, ALogP 3.14, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=COCCO1
InChIKey: ZNGPOOQENQJNDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.29, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: FHWLUAALWWOHQO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.28, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1
InChIKey: OHODLBAQKBIMGA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: MRJPNJSUWJVJEX-UVTDQMKNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.46, ALogP 4.77, HBA 6, HBD 2, PSA 84.44, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: MFWFIYVSPBVPOS-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 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1
InChIKey: GYHIIJSVJMUGJD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWCYYARQGGUVGK-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.41, ALogP 1.09, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21
InChIKey: LSGCURXUUXADFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.86, ALogP 3.18, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2Cl)c1O
InChIKey: IVVKFDJWFIENGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.78, ALogP 3.09, HBA 6, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1O
InChIKey: JMXVHYPSBANVAQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 5.2, HBA 5, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
InChIKey: HAPFPNSMGAADOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 533.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.31, ALogP 1.7, HBA 9, HBD 0, PSA 113.65, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: XHSZJQLCGQWYPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.24, ALogP 1.48, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: DCVHMNYYLOZYBF-JLHYYAGUSA-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 436.49, ALogP 3.01, HBA 6, HBD 3, PSA 105.49, QED 0.32
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: HAMNLVCHMBVYCU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 3.13, HBA 6, HBD 0, PSA 69.44, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: ZWSUKRINKZQIKI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.23, ALogP 4.24, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12
InChIKey: HBIXHZONDRHFBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.26, ALogP 1.9, HBA 4, HBD 2, PSA 96.61, QED 0.83