lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: MJJIHQACZGUMQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.7, ALogP 6.81, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YWMPBINJAQZDGR-UHFFFAOYSA-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 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: GVRCKTDQJDJBPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.82, ALogP 3.55, HBA 5, HBD 4, PSA 107.89, QED 0.51
Compound (SMILES): O=S(=O)(NCCOCC(F)(F)F)c1ccc2oc3ccccc3c2c1
InChIKey: LKGBBJHUFFRAAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.35, ALogP 3.44, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1
InChIKey: DTNGOOWJNIGQRP-VMPITWQZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.39, ALogP 2.7, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc2c(s1)CCc1ccccc1-2
InChIKey: MSZHWSZEORFAGQ-QXMHVHEDSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 12241 nM (pChEMBL 4.909999847412109)
Descriptors: MW 302.79, ALogP 3.94, HBA 4, HBD 1, PSA 56.91, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1
InChIKey: GIKHIJAMYRIXKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 2.76, HBA 7, HBD 1, PSA 81.01, QED 0.78
Compound (SMILES): Nc1cc(Br)c(N)c(Br)c1
InChIKey: NIXNGYGWQMXMCA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  13510 nM (pChEMBL 4.86899995803833)
Descriptors: MW 265.94, ALogP 2.38, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: IIZSMPAYISCGST-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(S)=NCCc3ccccc3)CC2)cc1
InChIKey: CEDRKGSBPOETMZ-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 454.55, ALogP 2.08, HBA 5, HBD 2, PSA 91.31, QED 0.24
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: VLQLCRVTTSCBBQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.39, ALogP 5.03, HBA 5, HBD 1, PSA 69.8, QED 0.5
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)nc(SCC(=O)c2ccccc2)n1
InChIKey: SOHQSTGLORBSSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.52, ALogP 4.74, HBA 6, HBD 0, PSA 59.92, QED 0.24
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(OC(=O)c2ccco2)cc1
InChIKey: UTCZVKAVJWCEAK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.37, ALogP 2.99, HBA 6, HBD 1, PSA 68.54, QED 0.4
Compound (SMILES): COC(=O)CSc1nc(N)c2c3c(sc2n1)C(c1ccccc1)SC(c1ccccc1)C3
InChIKey: LTUBZXHKUVACMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.65, ALogP 5.66, HBA 8, HBD 1, PSA 78.1, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(N2CC=C(c3ccccc3)CC2)nc1)N1CCCC1
InChIKey: HDMHDEVSNZAQNG-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 369.49, ALogP 3.16, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIKey: MJQDYNUMIKBFJM-NTUHNPAUSA-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 364.36, ALogP 3.86, HBA 6, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1
InChIKey: VNBISBHCJDXSMV-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 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CC1=C(C(=O)N2CCCCC2)C(c2cccs2)C2=C(O)CCCC2=N1
InChIKey: QJAWLVVWBYSUSM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.49, ALogP 4.57, HBA 4, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: BHNJTAMBLQTEQJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.35, ALogP 3.34, HBA 5, HBD 1, PSA 72.31, QED 0.78
Compound (SMILES): Cc1nc(N)nc(N)c1/C=C/C(C)(C)c1ccc(Cl)cc1.Cl
InChIKey: QIRHCEOSWRZXKS-HRNDJLQDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.81, ALogP 3.59, HBA 4, HBD 2, PSA 77.82, QED 0.91
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: XIOUMKTZXVWOPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.51, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1
InChIKey: UBKVGMKTRIFDBG-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 338.39, ALogP 3.98, HBA 5, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: PBSUICBBPYGUKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C)n2)c(C)c1
InChIKey: ZJQXFBWWIBAHTR-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 270.33, ALogP 3.02, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(CSc3ccc(C)cc3)c12
InChIKey: GBUNWVBMRVHEFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 2.98, HBA 6, HBD 2, PSA 108.03, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1C
InChIKey: BGFCJFGKJAYWPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.41, ALogP 3.08, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21
InChIKey: AUNAKSYUWPTWJD-YPKPFQOOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 1.65, HBA 4, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): Cc1ccc2sc3ccc(NC(=O)c4ccccc4Cl)cc3c(=O)c2c1
InChIKey: GSMNZUUOWHOTGB-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 379.87, ALogP 5.63, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): Cc1cccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c1
InChIKey: PBBLFOKPRRGAMS-MDZDMXLPSA-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 292.34, ALogP 4.25, HBA 3, HBD 0, PSA 48.07, QED 0.53
Compound (SMILES): CCOc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1
InChIKey: AVZAYWSKGKRFEE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.58, ALogP 2.31, HBA 11, HBD 2, PSA 119.47, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCCn2ccc3ccccc32)cc1OC
InChIKey: XGJGTJDVZIDQBJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(Cc2cc(C)ccc2C)c1N
InChIKey: JKQXLGBQMNCNSF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.44, ALogP 3.09, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LSPXELCXNCFDKU-NTUHNPAUSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  86940 nM (pChEMBL 4.060999870300293)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): Clc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: NNEPHBIYRFVPDJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 36470 nM (pChEMBL 4.440000057220459)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Br.NC1=NN=C(c2ccc3c(c2)OCCO3)CS1
InChIKey: ZLDWIJGWTRJKKB-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 249.29, ALogP 1.22, HBA 6, HBD 1, PSA 69.2, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1.[Br-]
InChIKey: BCXCHEAFASGZJO-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.43, ALogP 3.7, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1
InChIKey: AWNGYVUGNWOEDV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.39, ALogP 3.16, HBA 5, HBD 1, PSA 73.47, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)nc(S)n1c3ccccc3nc21
InChIKey: QYJWKZILKVHCOR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.61, ALogP 3.88, HBA 7, HBD 2, PSA 65.77, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1
InChIKey: YDOUIRNPCKIDOJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccccc2)cc1
InChIKey: LLJQKIUCLVWMCP-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 387.51, ALogP 5.28, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1
InChIKey: NNIQTMXXUDKITB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.57, ALogP 2.61, HBA 7, HBD 1, PSA 75.35, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NC4CC4)sc3n2)c1
InChIKey: NFNZKYJPULYKMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 3.45, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1
InChIKey: KIWDKFOFCLUXAX-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1
InChIKey: WDFLSTQJUFMIIW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): c1ccc(NC2=Nc3ccccc3CS2)cc1
InChIKey: SBKNNFLJGWHKMG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: CNBNLPOZEYIYTK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.35, ALogP 3.27, HBA 5, HBD 1, PSA 64.21, QED 0.59
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1
InChIKey: SOQDKLPUXXQANL-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 373.24, ALogP 4.46, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: VEBXSFYDZPIBGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.59, ALogP 1.29, HBA 8, HBD 3, PSA 127.9, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(Br)cc2F)nc1)N1CCCCC1
InChIKey: UQTHAFLORCIKDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.28, ALogP 3.95, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIKey: UMEKUHUKYMBECG-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 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COCCCn1c(SCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: FCHYROXHFYQBSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.54, ALogP 3.87, HBA 8, HBD 1, PSA 78.59, QED 0.3
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PDTHUFLUDMJBIS-YVLHZVERSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 1578.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.87, ALogP 5.09, HBA 5, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): c1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: CRNJMJIRRMJGNJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 2.76, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)o3)ccc21
InChIKey: YQHKSIUJNGJBGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.52, ALogP 5.6, HBA 6, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: IVVAHBZJQDRUHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.37, ALogP 3.95, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): Cc1cccc(-n2c(C)nnc2S)c1C
InChIKey: GTAKZNPTPMSKQI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 219.31, ALogP 2.48, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc(OC)c(OC)c3)C2)c1
InChIKey: RUSNEHISXMHECV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.38, ALogP 2.84, HBA 6, HBD 1, PSA 78.38, QED 0.86
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZLJHQRVXIBTWHU-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30610 nM (pChEMBL 4.513999938964844)
Descriptors: MW 310.81, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: YNMVLODCFQMDAI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.51, ALogP 4.62, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: ZATJKPMDKJYXQS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.76, ALogP 4.58, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2OC)n1
InChIKey: YZKZEICZXRAHQG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.8, ALogP 2.18, HBA 6, HBD 1, PSA 98.25, QED 0.83
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)=O)cc1
InChIKey: MCBKVTJBOCDHFI-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 310.31, ALogP 3.39, HBA 5, HBD 0, PSA 65.74, QED 0.69
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1
InChIKey: ZERMSGGUXFLHOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.33, ALogP 3.79, HBA 4, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccn1
InChIKey: NLJORJXAWLJIAW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.49, ALogP 3.06, HBA 6, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C
InChIKey: BFZZHFNBZUIYAN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.37, ALogP 2.13, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1
InChIKey: WKMZYYGTJZCIOS-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 328.38, ALogP 2.96, HBA 6, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2sccc2n1Cc1ccccc1
InChIKey: GGZMKBBXTLBXLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 3.93, HBA 4, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccco2)c1
InChIKey: YIXCPFFSKYBCHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.59, ALogP 2.27, HBA 7, HBD 2, PSA 104.12, QED 0.6
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: CGFOAEFSQMBASA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.36, ALogP 2.52, HBA 5, HBD 1, PSA 88.37, QED 0.67
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: QMXDAZRWPPSKLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.45
Compound (SMILES): COc1cccc(NC(S)=NCc2ccco2)c1
InChIKey: LKCHYAMRNBVJOK-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 262.33, ALogP 3.19, HBA 3, HBD 2, PSA 46.76, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: XVXVKOFOZVWKAM-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 484.46, ALogP 6.73, HBA 6, HBD 2, PSA 97.16, QED 0.23
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: AJHNSIOCFMVBSS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 3.5, HBA 6, HBD 0, PSA 69.71, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(OC)c(OC)cc2nc1O)N1CCc2ccccc21
InChIKey: NROSQGDLFNHQBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.57, ALogP 4.24, HBA 9, HBD 1, PSA 98.42, QED 0.42
Compound (SMILES): CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: MKKXCJUQPHAGHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 4.55, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: MWHBEQNGVLXTBS-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 349.41, ALogP 2.49, HBA 5, HBD 1, PSA 92.51, QED 0.92
Compound (SMILES): CC(C)(C)CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: HHYOBFAZLAHWOV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): O=C(CCSc1ccccn1)c1ccccc1
InChIKey: IRNAUWXNIGEAFQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 243.33, ALogP 3.45, HBA 3, HBD 0, PSA 29.96, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: OYDQIDKLCFZRLT-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 346.36, ALogP 2.12, HBA 5, HBD 2, PSA 101.57, QED 0.83
Compound (SMILES): Cc1cc(N=NC(=O)c2ccccc2O)c2ccccc2c1O
InChIKey: OHDMSSCAPMJWRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.32, ALogP 4.48, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: UBWTUZVTAVCXJW-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 472.99, ALogP 5.39, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIKey: AKBREOYDSCCWEC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.76, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CN(CCCC[C@H](CNCc1ccc(-c2ccccc2)cc1)N1C[C@H](c2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C(=O)C1=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: KVKJWUMNBHRFJC-NWFOJYHTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 823.91, ALogP 10.74, HBA 4, HBD 1, PSA 55.89, QED 0.07
Compound (SMILES): CN=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: FYUNJVBLCDMPAV-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 273.4, ALogP 3.05, HBA 1, HBD 3, PSA 40.18, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C
InChIKey: DUNFCKGFZOJZLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.5, ALogP 3.72, HBA 8, HBD 1, PSA 98.73, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cnn(C)c3C)n2)cc1OC
InChIKey: XAIMUISIPNTQMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.53, ALogP 3.97, HBA 8, HBD 0, PSA 82.37, QED 0.35
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(O)c(OC)c3)C(=O)N=C2S1
InChIKey: VJQIYEAWOKQGCL-OCFSITRASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 1.41, HBA 8, HBD 2, PSA 132.48, QED 0.74
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(COc3ccc(F)cc3)sc21
InChIKey: IZASDRSTCBOXKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.31, ALogP 4.37, HBA 4, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1OC
InChIKey: SKFOVNFLUGXEKS-QNGOZBTKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.33, HBA 7, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIKey: AERIEICUYACLGS-JXAWBTAJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.47, ALogP 3.77, HBA 5, HBD 1, PSA 101.67, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: PMNYZUYEGZRLDL-ZJSXRUAMSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 513.6, ALogP 5.46, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIKey: WPFFIMGBXUEJIK-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 463.2, ALogP 5.2, HBA 4, HBD 2, PSA 50.72, QED 0.57
Compound (SMILES): Cc1cc(C(=O)c2cccs2)c(N)s1
InChIKey: VHAZJILCIAUTIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.32, ALogP 2.93, HBA 4, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FVJHYRZDZRVYDT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.43, ALogP 1.78, HBA 7, HBD 2, PSA 105.14, QED 0.52