lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: XAOUZHPXAKVFQM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.52, ALogP 4.73, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-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 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: BWEKPQUKWLNUKX-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 404.49, ALogP 2.63, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl
InChIKey: CHQFDZJMEJQEJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.63, ALogP 3.58, HBA 6, HBD 1, PSA 73.32, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: WTTDZBWUFFBFJV-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.61, ALogP 4.34, HBA 6, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: XAEREYCGWABQBL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 9035 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.75, ALogP 3.06, HBA 4, HBD 0, PSA 58.68, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XFUYNASYVIGKBI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.39, ALogP 2.54, HBA 6, HBD 0, PSA 103.58, QED 0.35
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: UWJQXIKVNZIRID-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 463.94, ALogP 4.18, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: IGIUFNRRFSPTOS-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.38, ALogP 4.56, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: FXCQPEUOMIQMLL-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 451.57, ALogP 4.48, HBA 7, HBD 0, PSA 68.34, QED 0.33
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1
InChIKey: GHVNLWJHYZBHBO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.03, ALogP 6.09, HBA 7, HBD 1, PSA 72.7, QED 0.24
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: VQXIIUGYEHQVIL-LICLKQGHSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 4490 nM (pChEMBL 5.3480000495910645)
Descriptors: MW 478.32, ALogP 6.12, HBA 4, HBD 1, PSA 70.93, QED 0.34
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: BMESQLJQGBRZBE-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 313.38, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
InChIKey: ASPSPJHQTSHUPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 4.03, HBA 5, HBD 2, PSA 82.36, QED 0.53
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: ZQACZYNPHFMROL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(C)cc(=O)oc2c1
InChIKey: JNQRCHFZDNUMRU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 3.54, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: QYQLQFGTVGIPED-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 23630 nM (pChEMBL 4.630000114440918)
Descriptors: MW 294.38, ALogP 1.41, HBA 5, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): CN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O
InChIKey: ZTJNWWANFGWTCN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.9, ALogP 3.73, HBA 7, HBD 2, PSA 108.31, QED 0.35
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: CWEPOMLISBITJJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: ZFWFZMYQXOKWIY-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.53, ALogP 5.31, HBA 2, HBD 0, PSA 12.05, QED 0.44
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2ccc(F)cc2)s1
InChIKey: PNTJYZVURJSNRA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 307.38, ALogP 2.89, HBA 5, HBD 1, PSA 57.05, QED 0.95
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIKey: TWCDBPAVCJNNEC-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 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): COCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: AEQSSYWSPJUEQQ-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 298.34, ALogP 3.32, HBA 5, HBD 0, PSA 45.51, QED 0.72
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JALVESJFBAIXDX-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 333.34, ALogP 1.92, HBA 6, HBD 1, PSA 87, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: YOQISUXQHUFCLO-XDHOZWIPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.41, ALogP 4.65, HBA 4, HBD 2, PSA 99.42, QED 0.43
Compound (SMILES): CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: HRNWUCRQFANYOL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  29011 nM (pChEMBL 4.5370001792907715)
Descriptors: MW 286.4, ALogP 3.43, HBA 3, HBD 1, PSA 37.79, QED 0.82
Compound (SMILES): Sc1ncnc2c1cnn2-c1ccccc1
InChIKey: ZWJJSSALBGCODZ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67108 nM (pChEMBL 4.172999858856201)
Descriptors: MW 228.28, ALogP 2.1, HBA 5, HBD 1, PSA 43.6, QED 0.51
Compound (SMILES): CCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: PXNZZPCFTJABRU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 277.39, ALogP 4.03, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-BOPFTXTBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UCJXDGOOKUEJAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.53, ALogP 2.52, HBA 9, HBD 2, PSA 119.94, QED 0.29
Compound (SMILES): COc1cc2nc(SCc3ccc(Cl)cc3Cl)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: SHVHJSCNQWOBBI-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 492.45, ALogP 6.24, HBA 7, HBD 1, PSA 60.13, QED 0.25
Compound (SMILES): CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1
InChIKey: BQBNRUUEFJVRMO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell Viability Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.47, ALogP 4.36, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: OZCWRZJOJLPDDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.52, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C1NC(=O)c1ccccc1
InChIKey: RCWZGXUWCPFMLD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.23, ALogP 2.9, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CC(=O)n1c2ccccc2c2c1c1ccccc1n2C
InChIKey: AIZYMMAATPBKQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.31, ALogP 3.95, HBA 3, HBD 0, PSA 26.93, QED 0.47
Compound (SMILES): Cc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1
InChIKey: PDXBLLPOKFMNIM-SDNWHVSQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.46, ALogP 4.82, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: KCIUQTBRJROCJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CCCCl
InChIKey: RQPXGDFPIUGKOK-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 250.68, ALogP 2.74, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): O=C(O)C1Nc2c(C(=O)N3CCOCC3)cccc2C2C=CCC12
InChIKey: BAFWMUGYCDOMKF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 21281 nM (pChEMBL 4.670000076293945)
Descriptors: MW 328.37, ALogP 1.7, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIKey: OQYPRBIVSHOBHM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.87, ALogP 4.07, HBA 7, HBD 1, PSA 95.32, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1
InChIKey: JMJYOTIXZUULGK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.46, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C
InChIKey: CHLOJBCIKVXXHH-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 295.34, ALogP 4.31, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JAMBXNGZNZANBX-FUWNPBJGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.61, ALogP 5.72, HBA 2, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: VIQYXKVZEXPLFE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 37289.8 nM (pChEMBL 4.429999828338623)
Descriptors: MW 478.43, ALogP 4.82, HBA 5, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1ccccc1Cl
InChIKey: OCSOJUHXYHYEKJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.55, ALogP 3.25, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cc1cc(C)n(-c2ccc3cccc(NS(C)(=O)=O)c3n2)n1
InChIKey: YVJYHMAMNYGITG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.39, ALogP 2.41, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1
InChIKey: JAXFPZBEYWWXQW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16240 nM (pChEMBL 4.789999961853027)
Descriptors: MW 406.44, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(OC(F)F)cc1
InChIKey: HJLVVPXYRWXDKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 239.18, ALogP 1.72, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1
InChIKey: YUUDDSDSKCWRRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.45, ALogP 4.46, HBA 6, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
InChIKey: LDIUORFGWOBQBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 3.44, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XFNPAIZZSYIWOY-JYRVWZFOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): C=CCn1cccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1=S
InChIKey: VCDROWHEFPYWRS-JLHYYAGUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.49, ALogP 5.6, HBA 3, HBD 0, PSA 22, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1
InChIKey: CVKCEGNTEYRDCP-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 350.42, ALogP 3.16, HBA 6, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
InChIKey: INGBPGPHKBRDPO-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 392.4, ALogP 2.38, HBA 11, HBD 1, PSA 138.21, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccco1
InChIKey: LAUHYJXIRLADBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC
InChIKey: JUNRINYOIHIGJU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.38, ALogP 3.71, HBA 8, HBD 3, PSA 118.59, QED 0.34
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccco1
InChIKey: TXHRCMKCCUUPHC-XYOKQWHBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: PRERTPZNIPPBIT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1
InChIKey: GYZNQIQZTIPLPF-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 288.35, ALogP 2.8, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1
InChIKey: GOWGJQIIZCABJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.32, ALogP 2.18, HBA 5, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIKey: MIVJHDGDOYNMED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIKey: JEHCURYVKCPBPG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 395.53, ALogP 2.66, HBA 5, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-BUVRLJJBSA-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 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1
InChIKey: NHLONAYRLFLAQD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.33, ALogP 3.75, HBA 6, HBD 2, PSA 94.04, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(S)s2)cc1
InChIKey: DWPUWGPGTLFHST-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 238.34, ALogP 2.43, HBA 5, HBD 1, PSA 35.01, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)oc1cc(O)ccc12
InChIKey: CITXJRIERIBQDR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 200.19, ALogP 3, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc21
InChIKey: RIAYZJVKRQJSBF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 3.28, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(-c2c(Oc3cccc(C)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: VCLMFABCCMMMHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 6.35, HBA 4, HBD 0, PSA 50.75, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1
InChIKey: UFLBSPDMFHIDTP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2389 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.42, ALogP 3.05, HBA 6, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: IGZOETULBZWTBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.3, ALogP 3.8, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIKey: GABHEEZRVXPIJO-ZSOIEALJSA-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 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1
InChIKey: NZHMXRNRVISYPP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.46, ALogP 3.79, HBA 5, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1
InChIKey: SDVGEZOOECNJRR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.34, ALogP 3.71, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIKey: GNTUSPJOWIULPK-UHFFFAOYSA-M
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  312 nM (pChEMBL 6.50600004196167)
Descriptors: MW 252.47, ALogP 4.62, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): O=C(Nc1nccs1)c1cc2c(s1)CCCCC2
InChIKey: HVPYIGDBJPWPPA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.4, ALogP 3.73, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1
InChIKey: PYUGLZIVWJGWCX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9435 nM (pChEMBL 5.025000095367432)
Descriptors: MW 290.37, ALogP 5.02, HBA 4, HBD 0, PSA 40.85, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.Cl
InChIKey: QNAMZWPGOWIUKH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 9638 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.42, ALogP 3.13, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: HMHHYXVEIIMULW-ZSJQBNEXSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 11117 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.43, ALogP 4.43, HBA 7, HBD 2, PSA 113.06, QED 0.58
Compound (SMILES): COC(=O)Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1
InChIKey: WXZOESBZOHFYIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human KDM4C (1 to 347 residues) catalytic domain measured formaldehyde dehydrogenase (FDH)-coupled fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 1.17, HBA 6, HBD 2, PSA 93.03, QED 0.7
Compound (SMILES): COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
InChIKey: WZGPSZKVSSSQFW-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 300.32, ALogP 0.51, HBA 8, HBD 2, PSA 123.31, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIKey: ASBJUFFUXNNWAT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.43, ALogP 5.44, HBA 5, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(N2CCCCC2)cc1
InChIKey: WDVCZWBFCRAQKN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.3, ALogP 2.11, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1
InChIKey: ADTUHYKLZVMHOT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 3.84, HBA 4, HBD 1, PSA 65.27, QED 0.42
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
InChIKey: XAOUZHPXAKVFQM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 381.52, ALogP 4.73, HBA 3, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3263 nM (pChEMBL 5.489999771118164)
Descriptors: MW 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65