lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Br)c2c(F)cccc2c1-c1ccc(Cl)cc1
InChIKey: BOFIIENWQLWQQA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.61, ALogP 5.04, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CC(C)c1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N
InChIKey: SIVCAUIKASCNMM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 77.78, QED 0.51
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HKRSQINTDQRCSV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.48, ALogP 3.28, HBA 4, HBD 1, PSA 52.23, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=NC(=O)C3CC3c3ccccc3)c2c1Br
InChIKey: YOPPNVGYQQWBPH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.26, ALogP 5.36, HBA 3, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): CCC(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(F)cc1
InChIKey: WHPNNXAXEIXYRD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.43, ALogP 3.09, HBA 8, HBD 2, PSA 96.95, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1
InChIKey: AVIFZYFFLFOKAI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.43, ALogP 1.62, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: GBFSFYSCDBSPJY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.36, ALogP 3.67, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIKey: LUFMHBQKBGNKAD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.55, ALogP 4.45, HBA 7, HBD 0, PSA 111.42, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccs3)ccc2N2CCOCC2)cc1
InChIKey: ZXJBJNJTEUILRC-PKNBQFBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.61, ALogP 4.05, HBA 7, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PUWMLRCVOXXELS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.86, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccco4)c(=O)n1c23
InChIKey: DQFXWNIWPSXMTC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.35, ALogP 2.88, HBA 5, HBD 2, PSA 84.47, QED 0.76
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: KCAHKDBPSZBWQD-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 346.45, ALogP 3.23, HBA 6, HBD 0, PSA 80.05, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O
InChIKey: DPYCWARASYONDZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.6, ALogP 2.83, HBA 10, HBD 0, PSA 77.95, QED 0.43
Compound (SMILES): CCN=C(S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YBGFEAYNEIPQNN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.4, ALogP 3.95, HBA 2, HBD 3, PSA 53.07, QED 0.39
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2ccccc2n1
InChIKey: IXPDWKSPNLAKQU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.27, ALogP 3.11, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): COc1ccc(C(=O)ON=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: UZIYXWRXLDDTDS-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 369.38, ALogP 3.42, HBA 7, HBD 0, PSA 94.27, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br
InChIKey: NHGYAWZTGZBJHT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.26, ALogP 2.52, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: ILDZPNJBIOTOEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.27, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIKey: PAYXZGZVZQRNNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.48, ALogP 3.1, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: LWFKAUBYCJNQTD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.91, ALogP 5.46, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2
InChIKey: IXEQQNFCNYLXPU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.3, ALogP 2.38, HBA 5, HBD 0, PSA 63.21, QED 0.68
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ROYJSAZENLUHDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.57, ALogP 2.28, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C(=O)C2C)cc1
InChIKey: QEKAOJAAOCFDGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.43, ALogP 3.41, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UEFGKXVYGPGTCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.51, ALogP 3.62, HBA 6, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CSC1=NCCN1CCOc1ccccc1.I
InChIKey: JCFWKZBGMDPCGO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 236.34, ALogP 2.1, HBA 4, HBD 0, PSA 24.83, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(CN3CC(=O)N4CCCC4C3=O)c2)CC1
InChIKey: YBSFFYSGINYJRF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.54, ALogP 1.38, HBA 6, HBD 1, PSA 108.49, QED 0.67
Compound (SMILES): CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O
InChIKey: WIIXNBWAIWINKE-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 = 630957.3 nM (pChEMBL 3.200000047683716)
Descriptors: MW 334.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: KZCRENSGALAUQA-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 357.37, ALogP 3.57, HBA 4, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12
InChIKey: OTRCWLKKIFZUPH-SAPNQHFASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.44, ALogP 4.2, HBA 6, HBD 0, PSA 73.48, QED 0.33
Compound (SMILES): Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: XSOOYTWLQLUBLV-SDNWHVSQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.5, ALogP 3.92, HBA 8, HBD 0, PSA 89.66, QED 0.58
Compound (SMILES): COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1
InChIKey: AKNHFZVXJDNNJF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 340.33, ALogP 3.45, HBA 6, HBD 0, PSA 74.97, QED 0.66
Compound (SMILES): C#CCSc1nnc(-c2ccc(C)cc2)o1
InChIKey: UTNBDQZOZKSNCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.29, ALogP 2.77, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OCC)cc2)sc2c1CCN(C)C2
InChIKey: BIMLJFOKLXMOEA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.57, ALogP 4.34, HBA 6, HBD 2, PSA 63.16, QED 0.32
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIKey: GCQOYVWMKMFUKV-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 271.77, ALogP 2.59, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: UOBPZFOFEWZPQK-XCVCLJGOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.65, ALogP 2.07, HBA 7, HBD 2, PSA 100.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: XLCNLMGLUGYIJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C
InChIKey: UTCGUCFDDFCNOK-UYRXBGFRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.52, ALogP 2.94, HBA 7, HBD 2, PSA 128.6, QED 0.49
Compound (SMILES): Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F
InChIKey: SADSOCDJWLWQQJ-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 310.28, ALogP 3.6, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: WFCSHHFALWMBGQ-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 484.6, ALogP 4.61, HBA 7, HBD 1, PSA 105.4, QED 0.41
Compound (SMILES): Cc1nc(SC2CCOC2=O)c2c(C)c(C)sc2n1
InChIKey: DRTFKGMFRMJVSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.02, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIKey: GYVAKRJEWZYIFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.78, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIKey: NZRLBYAVNUTULU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.44, ALogP 1.84, HBA 5, HBD 1, PSA 97.38, QED 0.88
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(F)cc1
InChIKey: URRIRPULKIRWEB-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 408.48, ALogP 4.53, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VANSFRDHZRBRTF-DFCWUNANSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.46, ALogP 4.65, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C\Nc1ccc(F)cc1
InChIKey: KAFOAVJAABPWKQ-ZHZULCJRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.4, ALogP 3.57, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1
InChIKey: UKKGIJHMIVCGHV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.68, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2C)cc1
InChIKey: ZAALKEVYFJJSSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 5.12, HBA 7, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1
InChIKey: HMKRUGNPUATMAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.98, ALogP 4.96, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COc1cc(CN(C(=O)c2ccco2)c2ccc(C)cc2)ccc1O
InChIKey: DMPBYYNOBGTZTB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 4.15, HBA 4, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1
InChIKey: VWEMJDLEUPWCFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.33, ALogP 2.35, HBA 5, HBD 0, PSA 73.58, QED 0.81
Compound (SMILES): Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21.[I-]
InChIKey: YVOBYUIERARUEY-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.78, ALogP 3.83, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1
InChIKey: PKHQFPYSNCJYOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.42, ALogP 3.12, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCc1c(CC)c(=N)c2ccccc2n1C.I
InChIKey: PRRGYAMUBWMGTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.34, ALogP 3.17, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): Cc1cc[n+](-c2ccccc2)c2ccccc12.[Cl-]
InChIKey: MFDICGRQISFGOJ-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.29, ALogP 3.42, HBA 0, HBD 0, PSA 3.88, QED 0.55
Compound (SMILES): CCCCCOC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: LCKMLFNQPPFLMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.33, ALogP 2.92, HBA 5, HBD 2, PSA 79.65, QED 0.63
Compound (SMILES): Br.COc1ccccc1C1=Nn2c(COc3ccccc3)nnc2SC1
InChIKey: LZWWGGBFXXJJRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.22, HBA 7, HBD 0, PSA 61.53, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCCCC3)CC2)cc1
InChIKey: MOLRJFVTADCBIF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.58, ALogP 2.39, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: IKOYWCSTYAXJCF-GDNBJRDFSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.33, ALogP 5.71, HBA 4, HBD 1, PSA 58.62, QED 0.63
Compound (SMILES): Cc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C
InChIKey: URYSQKBGNPMPKN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WMFCAUNCGGQQJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: QVARCZDQNPDSNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 618.69, ALogP 6.08, HBA 8, HBD 0, PSA 90.68, QED 0.19
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccccc1
InChIKey: GHIIANVHNHRYIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 4.23, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(Cl)cc1Cl
InChIKey: JJERCASITQPZGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.28, ALogP 5.22, HBA 5, HBD 1, PSA 82.04, QED 0.21
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: NFMXLMWDGJITBD-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.36, ALogP 2.24, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: FXCXWBBKCSNAPQ-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 298.35, ALogP 1.23, HBA 6, HBD 1, PSA 74.95, QED 0.69
Compound (SMILES): c1ccc(CSc2nnc(SCc3ccccn3)s2)nc1
InChIKey: WGXKCQYLRUTWTO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.48, ALogP 3.91, HBA 7, HBD 0, PSA 51.56, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: BMBOWVHHPFBGEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.53, ALogP 3.7, HBA 7, HBD 1, PSA 105.9, QED 0.41
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: PTHOVBVFVQLMGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1249.3 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)C/C(Cl)=C(\Cl)c1ccccc1
InChIKey: YNNGOSAGSRZWNJ-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.14, ALogP 3.39, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1ccco1
InChIKey: UNMOKMDNOURVFP-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 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.78, ALogP 3.65, HBA 3, HBD 2, PSA 46.76, QED 0.51
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCC(=O)NCCc3ccccc3)c(=O)c2cc1OC
InChIKey: RXWUGLZYNQQDBX-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 411.46, ALogP 1.85, HBA 6, HBD 2, PSA 102.42, QED 0.56
Compound (SMILES): Cl.Nc1cc(Cl)ccc1N1CCCCCC1
InChIKey: PEIHKWCBZDMCHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.73, ALogP 3.3, HBA 2, HBD 1, PSA 29.26, QED 0.74
Compound (SMILES): Cc1nc2nc(-c3ccccc3)nn2c(O)c1Cc1ccccc1
InChIKey: KGHVEUDPOYMSMG-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 316.36, ALogP 3.4, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cccs1
InChIKey: JKEFAFNHHRVWMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.91, ALogP 5.7, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CCCCC3)nc21
InChIKey: HZGMAMIIHBRAAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.47, ALogP 4.29, HBA 5, HBD 0, PSA 56.89, QED 0.48
Compound (SMILES): CCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1
InChIKey: QHQINHBWARPCHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 3.33, HBA 6, HBD 0, PSA 58.98, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCO2)cc1C
InChIKey: YLBVBGGHVNPQHG-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 378.43, ALogP 4.42, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): COc1ccc(C2=NCC(CSc3nnnn3C)S2)cc1
InChIKey: YPXDYYIFQHURJK-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 321.43, ALogP 1.87, HBA 8, HBD 0, PSA 65.19, QED 0.78
Compound (SMILES): [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21
InChIKey: PEQPGPBZDAYBSK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 2.64, HBA 3, HBD 0, PSA 65.28, QED 0.6
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: NCPIYWXWRWXBOZ-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 476.96, ALogP 6.33, HBA 6, HBD 0, PSA 85.26, QED 0.32
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1
InChIKey: QKPZFMVTSNNDIS-XFFZJAGNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.67, ALogP 3.49, HBA 5, HBD 1, PSA 76.47, QED 0.73
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: POPQZRLPFNDAIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.52, ALogP 3.69, HBA 6, HBD 0, PSA 62.47, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MDHSSRSHPZWLKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.3, ALogP 2.37, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: YIJRSDWBIRIQQS-PDGQHHTCSA-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 381.84, ALogP 5.41, HBA 4, HBD 0, PSA 50.52, QED 0.57
Compound (SMILES): CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1
InChIKey: APQWWESOSGWSNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.96, ALogP 4.53, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccco1
InChIKey: ZKZVDVMDGIOTCQ-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 258.3, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIKey: GGVNEIPBUXHWIQ-UXBLZVDNSA-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 266.39, ALogP 2.61, HBA 4, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCCN3CCOCC3)c2cc1OC
InChIKey: GUEZCQOOEUTMJF-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 482.58, ALogP 3.86, HBA 9, HBD 1, PSA 87.2, QED 0.41
Compound (SMILES): O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: CIEQGDRRNMOZKC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.45, ALogP 3.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: BYQIJYYJOGNQNF-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 376.51, ALogP 3.02, HBA 8, HBD 1, PSA 96.49, QED 0.75