lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.OC(COc1ccc(Cl)cc1)CN1C2=NCCCN2c2ccccc21
InChIKey: AFANROZKQBIHNR-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 357.84, ALogP 3.17, HBA 5, HBD 1, PSA 48.3, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccco2)c(C)c1
InChIKey: HXTRZUMTUWPKFW-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.31, ALogP 3.69, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIKey: DDHXHAAJNVJGAB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.16, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCCCC1
InChIKey: UDFMBOSEYOKVOA-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 346.43, ALogP 4.26, HBA 5, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1
InChIKey: ZCAUMKOIQUYZRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.53, ALogP 2.67, HBA 9, HBD 2, PSA 131.76, QED 0.45
Compound (SMILES): O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCCO)C4=O)cc2C(=O)N1CCCCO
InChIKey: MTSHJIQHRBZACA-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 452.46, ALogP 2.22, HBA 7, HBD 2, PSA 124.45, QED 0.42
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(F)cc1
InChIKey: KJIKDTWBRRJCDN-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 408.5, ALogP 5.5, HBA 5, HBD 1, PSA 42.85, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cccs1)NCCC1=CCCCC1
InChIKey: DWGRNSKETKACHL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.39, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1csc(SCc2nc(O)c3c(-c4ccccc4)csc3n2)n1
InChIKey: BKIRJGWUTSQEOF-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 371.51, ALogP 5.12, HBA 7, HBD 1, PSA 58.9, QED 0.5
Compound (SMILES): CC(C)c1onc(C(=O)Nc2sc3c(c2C#N)CCC3)c1[N+](=O)[O-]
InChIKey: RBPYKAORWIFMTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.37, ALogP 3.38, HBA 7, HBD 1, PSA 122.06, QED 0.67
Compound (SMILES): O=C(NCc1cccs1)c1cnc2ccccn2c1=O
InChIKey: DSUHPZCPQXHOSI-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 285.33, ALogP 1.69, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2[nH]c[n+](CC3CO3)c2-c2ccccc2)cc1
InChIKey: MQRLTWIRPBXAJU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.35, ALogP 3.04, HBA 1, HBD 1, PSA 32.2, QED 0.58
Compound (SMILES): Oc1ccccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: BBHYPHDDSNJGIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.24, ALogP 4.13, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O
InChIKey: UWBCNTCTAWMNBH-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.23, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1
InChIKey: YSNIWNDBSPWLQA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.43, ALogP 1.11, HBA 9, HBD 1, PSA 118.32, QED 0.5
Compound (SMILES): O=C1N=C(N2CCC(Cc3ccccc3)CC2)S/C1=C/c1c[nH]nc1-c1ccccc1
InChIKey: SLWXFCRSCZNISO-CJLVFECKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.56, ALogP 5, HBA 4, HBD 1, PSA 61.35, QED 0.59
Compound (SMILES): Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1
InChIKey: UYCIXFJKJQZJNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cn1c(NC(=O)/C=C\c2ccccc2)cc(=O)n(C)c1=O
InChIKey: JWFOESGZVCHPIE-HJWRWDBZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.3, ALogP 0.74, HBA 5, HBD 1, PSA 73.1, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NPQSDLBWBCOUOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.62, ALogP 2.49, HBA 6, HBD 1, PSA 74.35, QED 0.66
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: LKTPNEGKRNORMO-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 306.35, ALogP 2.9, HBA 6, HBD 1, PSA 98.02, QED 0.68
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12
InChIKey: GCWVFAKIMDGKKD-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 317.39, ALogP 3.6, HBA 5, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.46, ALogP 4.37, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1sc2ncnc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2c1C
InChIKey: JURAEFGBYDNZBT-HNNXBMFYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.45, ALogP 3.9, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): CCc1cccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)c1
InChIKey: FPOWWJZKMNOXQS-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 343.43, ALogP 4.72, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: DUUWHYWCCQNXKS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.41, ALogP 3.45, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: XASVUAZIQHNYPS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.88, ALogP 5.81, HBA 6, HBD 1, PSA 98.27, QED 0.3
Compound (SMILES): O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1Cc1ccccc1
InChIKey: OQVMVLUBYGJINS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.51, ALogP 5.11, HBA 2, HBD 0, PSA 37.38, QED 0.44
Compound (SMILES): N#CC1=C(N)c2ccccc2CC12CCCCC2
InChIKey: BQFBUBHGZRINAO-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 238.33, ALogP 3.39, HBA 2, HBD 1, PSA 49.81, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1
InChIKey: IQGFATQXESIWPJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 4.02, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccn2)c1
InChIKey: GTWRMBARSLRQSN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.43, ALogP 2.23, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CSIOXUQIAQPNRS-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 324.42, ALogP 3.19, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: CLVMGLHYNADTTO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 582.7, ALogP 5.91, HBA 5, HBD 3, PSA 112.76, QED 0.22
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)c1ccco1)nn3CC(C)C
InChIKey: WMVQZIABIMIQEH-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 348.41, ALogP 4.39, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCCCCCCCC2)c2ccccc2c1=O
InChIKey: IDUQYKHAIYQNMZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 65046 nM (pChEMBL 4.190000057220459)
Descriptors: MW 383.54, ALogP 4.27, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1C
InChIKey: KEZFFKVTGGRQMP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.43, ALogP 4.2, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: PUHPKLKUXSKDTC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.95, ALogP 4.54, HBA 7, HBD 1, PSA 82.33, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)OCc1ccccc1
InChIKey: XHJLADWDZOROLZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: HPODVUDKRMAOMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccco1
InChIKey: CJDRESMJUOCQEV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 3.61, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cccc(C)c2C)C1=O
InChIKey: RKYWSOLGBFAISM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.44, ALogP 2.87, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: REKMQJYETOXPRJ-VZGYRVSQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.53, ALogP 4.17, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3ccccc3)CC2(O)C(F)(F)F)cc1
InChIKey: NPNMFKRHFWMEOQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1
InChIKey: HHGTZGAURBKQTF-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 375.47, ALogP 3.62, HBA 5, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ns2)s1
InChIKey: XBFFBLMEEPOOFT-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 393.52, ALogP 3.36, HBA 9, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1
InChIKey: MPSOSWRNBNEUHN-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 261.32, ALogP 1.6, HBA 5, HBD 2, PSA 78.17, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: NUBQYKPYSSKNEB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.43, ALogP 3.32, HBA 4, HBD 2, PSA 88.41, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cccc(F)c1
InChIKey: SMAUWOWLRGQSAK-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 265.33, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SCWXYLGUBRKPSW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.74, ALogP 3.85, HBA 5, HBD 0, PSA 81.69, QED 0.31
Compound (SMILES): CCSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IMDJKXHRDBKLFD-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 350.47, ALogP 2.38, HBA 4, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): Cn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1
InChIKey: LVZXRUSINGHVSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.36, ALogP 3.31, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCC(=O)N2CCCC2)cc1
InChIKey: NQNZJTVJMPSFLB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.41, ALogP 0.6, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1
InChIKey: TVLXCVZLVHWRNV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 512.59, ALogP 5.87, HBA 6, HBD 2, PSA 114.19, QED 0.29
Compound (SMILES): Cl.OCCN(CCO)Cc1csc2ccccc12
InChIKey: HVMSWDGAGBTZGA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.35, ALogP 1.69, HBA 4, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: PKYMFYZCWZKUNJ-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 350.45, ALogP 3.34, HBA 6, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)Oc1cc(C)c(N(C)C)c(C)c1
InChIKey: MEGPIFVRYWRYDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.32, ALogP 3.93, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)cc2s1
InChIKey: BLSJURRETVMTOL-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 397.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(OCc1nc(O)c2c(-c3ccccc3)csc2n1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: NFOIXBJKGZKKCD-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 441.85, ALogP 4.98, HBA 8, HBD 1, PSA 115.45, QED 0.26
Compound (SMILES): CC(C)Nc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIKey: LCTCUPLYBJWMPU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.82, ALogP 4.07, HBA 7, HBD 1, PSA 80.95, QED 0.66
Compound (SMILES): Cc1ccc(Sc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIKey: BVLQJEDMJVEDCH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.32, ALogP 3.1, HBA 5, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: CKVFYRQXZWHDBC-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 348.36, ALogP 3.82, HBA 6, HBD 0, PSA 85.35, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)C(c3ccccc3O)C2)c1
InChIKey: HRANDJFALCCQMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.95, ALogP 4.41, HBA 5, HBD 2, PSA 99.07, QED 0.58
Compound (SMILES): Cc1ccc(C)c2c3c([nH]c12)-c1nonc1CC3
InChIKey: LSDFHVHVVIUVLC-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 239.28, ALogP 2.93, HBA 3, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CSc2nccn2C)c(OC)c1
InChIKey: WDSHFVMSGNCNNY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.36, ALogP 2.41, HBA 6, HBD 0, PSA 53.35, QED 0.6
Compound (SMILES): NNc1ncnc2c1cnn2-c1ccccc1
InChIKey: LEMUGTJONNUQIK-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 226.24, ALogP 1.1, HBA 6, HBD 2, PSA 81.65, QED 0.5
Compound (SMILES): C/C(NNc1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: RISIFZYAMJYIHA-DTQAZKPQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.16, HBA 5, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2sccc21
InChIKey: GALZBNGVPMGKTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): Brc1cccc(OCCOCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: VJQUGJNNSJZYNL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.18, ALogP 2.74, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NCCCO
InChIKey: IUYCTACRDXLMDU-XFXZXTDPSA-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 303.32, ALogP 0.12, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1
InChIKey: HZJDQLJHRLGQBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.87, ALogP 3.66, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1cccc(C)n1
InChIKey: PHZLUOIEBZHRQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.37, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: AYKJLBQQBAWMTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.25, ALogP 3.33, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1)c1ccccc1Cl
InChIKey: SJHFFYFERDWANY-IBGZPJMESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.86, ALogP 3.44, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: MRWBUBDKCFQAEG-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 336.37, ALogP 0.51, HBA 5, HBD 0, PSA 87.9, QED 0.75
Compound (SMILES): COC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: LBMPDECEGMPFNZ-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 321.26, ALogP 3.2, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccc(OC)cc2OC)o1
InChIKey: HALNSYITXIPKLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 4.24, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIKey: SNHGYKPURNCBCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.57, ALogP 3.16, HBA 9, HBD 1, PSA 140.33, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(c3nc(Cl)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: TYSAQWKWYDBYJE-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 390.88, ALogP 1.7, HBA 8, HBD 0, PSA 66.85, QED 0.78
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIKey: ZTVYLXDJGMZHFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.44, ALogP 3.43, HBA 8, HBD 2, PSA 124.64, QED 0.63
Compound (SMILES): COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc12
InChIKey: PBTTZAPOVASIAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BXSFOIVYQMOQAG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.62, ALogP 4.67, HBA 5, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: MKOWKIBJMFPLFW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.45, ALogP 4.8, HBA 5, HBD 3, PSA 88.69, QED 0.54
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIKey: MVYLJOUQPCCUQZ-ISLYRVAYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  41240 nM (pChEMBL 4.385000228881836)
Descriptors: MW 442.49, ALogP 3.42, HBA 5, HBD 1, PSA 77.92, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1
InChIKey: AALQRZYXRYPZSN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(N2CCCC2=O)cc1
InChIKey: GUVOMVDCJBCUEV-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 289.36, ALogP 1.65, HBA 4, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): Cc1cc(C)cc(NC(S)=NC2CC3CCC(C2)N3Cc2ccco2)c1
InChIKey: JXNJCTVONYQNOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.53, ALogP 4.79, HBA 3, HBD 2, PSA 40.77, QED 0.46
Compound (SMILES): Clc1ccccc1OCc1nnc(-c2ccccc2Br)o1
InChIKey: AJVKUWRKUUSINF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.61, ALogP 4.73, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)c1
InChIKey: KSQRVISHADNGQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.35, ALogP 5.15, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(=O)NNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIKey: YOAQPPCKVGIRFP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.41, ALogP 1.41, HBA 7, HBD 3, PSA 95.47, QED 0.46
Compound (SMILES): CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1
InChIKey: RKMFWQAKDSSYHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.53, ALogP 4.1, HBA 8, HBD 1, PSA 96.74, QED 0.61