lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1C
InChIKey: FTDSHILEEPWHMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): O=C(c1cc2ccccc2o1)c1cccs1
InChIKey: MBFQKZLYHWGGDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.27, ALogP 3.73, HBA 3, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
InChIKey: BJDVBUJGAZUGOM-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 322.39, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)N1Nc1ccccc1
InChIKey: SLDRBJYQYWWNTB-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 264.28, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O
InChIKey: RRSQYUZYXFDWQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.33, ALogP 5.55, HBA 5, HBD 2, PSA 69.27, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCC3)nc3ccccc3c2=O)cc1
InChIKey: HAISQBDQNQBXFX-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 452.54, ALogP 2.94, HBA 7, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): COc1cc(N=C(S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl
InChIKey: KFJHALALJZAHHY-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 392.91, ALogP 3.49, HBA 5, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3
InChIKey: CYSBQOZDMJMKOX-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 287.34, ALogP 3.78, HBA 5, HBD 0, PSA 56.24, QED 0.64
Compound (SMILES): Cc1cn2c(nc1=O)OC1C(O)C(COC(=O)c3ccccc3)OC12
InChIKey: OEZLBICZCOZJID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.32, ALogP 0.43, HBA 8, HBD 1, PSA 99.88, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1
InChIKey: PAMYRGFGYJKEDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 4.03, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)ccc1C
InChIKey: NUVTZODSNKIACW-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 520.57, ALogP 3.92, HBA 9, HBD 2, PSA 128.74, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: XCDLYQVKMRQWLX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 2.22, HBA 6, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sccc1SCc1cccc(C(F)(F)F)c1
InChIKey: UMCWPYGKZKECIB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.51, ALogP 6.93, HBA 3, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): O=C(NN=C1CCC(=NNC(=O)c2cccnc2)CC1)c1cccnc1
InChIKey: PMYDHIFTCQGYJB-BMJUYKDLSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 108.7, QED 0.82
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5ccc(F)cc5)(O4)C3C2=O)cc1
InChIKey: ACFCHHALVAZPES-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.5, ALogP 3.35, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: ZZLVWVGNQGLPLU-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 316.36, ALogP 1.92, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: VYTUMEJQBJRYBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(OC)c1O
InChIKey: SELVEPWNEOLSKB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 446.55, ALogP 6.22, HBA 7, HBD 1, PSA 64.47, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)Nc1cccs1
InChIKey: GINRADWRJKSHOX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIKey: SZGZLAHRMIFTES-SFHVURJKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.53, ALogP 3.85, HBA 7, HBD 1, PSA 111.39, QED 0.59
Compound (SMILES): Cc1ccc(SCCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: FRKMWSOVPQEDAH-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 264.44, ALogP 2.77, HBA 3, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): Oc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCC3
InChIKey: SZYNPELIRSEDJL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  32189 nM (pChEMBL 4.492000102996826)
Descriptors: MW 353.83, ALogP 4.75, HBA 5, HBD 1, PSA 58.9, QED 0.54
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccccc2)[nH]n1
InChIKey: UMKOVSRCLBSSTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.31, ALogP 3.4, HBA 3, HBD 3, PSA 66.73, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: ITQFNRZYHFYXQA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 378.37, ALogP 2.06, HBA 7, HBD 1, PSA 94.7, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)N(C)c3ccccc3C(=O)O)c3ccccc3n2)c1
InChIKey: ZZTKZVJSKGFVJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.59, ALogP 5.54, HBA 5, HBD 2, PSA 91.76, QED 0.34
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIKey: FTWPVBNVPVUADK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.78, HBA 6, HBD 2, PSA 107.82, QED 0.42
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIKey: PPTOYHNJRVKJGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.49, ALogP 4.62, HBA 5, HBD 1, PSA 73.05, QED 0.56
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: PWHHISQKXKECNY-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 309.16, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: JPWWJKWPUXQNAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.34, ALogP 2.74, HBA 6, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: MNGHAJJMXNIRBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: GGSRDMBNLGROGN-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 429.55, ALogP 5.47, HBA 5, HBD 0, PSA 51.27, QED 0.41
Compound (SMILES): CC(C)C1OC(NC(=O)Nc2ccc(Cl)c(Cl)c2)=NC1=O
InChIKey: FYDRHSQWNOAOBW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.17, ALogP 3.05, HBA 3, HBD 2, PSA 79.79, QED 0.87
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2cccs2)no1
InChIKey: IIXWBMIYCIZVFB-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 370.39, ALogP 3.73, HBA 7, HBD 1, PSA 96.78, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2)c1C
InChIKey: OXGIASHTSLAMHY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.75, ALogP 3.74, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Br)cc1
InChIKey: RCXZTYORGXAGQA-KAMYIIQDSA-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 359.22, ALogP 3.94, HBA 4, HBD 0, PSA 49.4, QED 0.78
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: VLYUWAUOVFWWAM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.4, ALogP 3.21, HBA 4, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21
InChIKey: FQARDFZKKUJJKS-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 486.61, ALogP 2.62, HBA 5, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cn3cccnc3n2)cc1
InChIKey: PQHCYMIRDUSTQF-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 34350 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.34, ALogP 2.01, HBA 5, HBD 0, PSA 64.33, QED 0.74
Compound (SMILES): Cl.O.O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: CRQWNHBLUKLXLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.61, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1cccs1
InChIKey: OBDKNBSAUSIHDX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 4.54, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: DIHAIQMNURSQGG-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 328.44, ALogP 4.44, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIKey: KEKOKLAURFTAEA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.36, ALogP 3.57, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12.O=C(O)C(=O)O
InChIKey: DNYPDOLWYVIBHD-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate WMJ22)(HIV-1)
UniProt: P05866
Assay: PUBCHEM_BIOASSAY: Dose response biochemical assay to identify inhibitors of the HIV Rev - RRE RNA interaction (disruption of protein-RNA interaction). (Class of assay: confirmatory) [Related pubchem assays: 837, 704 ]
Measurement: IC50 > 79370 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.36, ALogP 2.43, HBA 5, HBD 1, PSA 54.7, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: RERIJPPESJNIGQ-MDZDMXLPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.44, ALogP 3.41, HBA 4, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
InChIKey: PSBGZWFDRJNMOX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 3.48, HBA 4, HBD 0, PSA 76.59, QED 0.64
Compound (SMILES): C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1
InChIKey: YBLJJUJKZAXDPG-NSIKDUERSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.3, ALogP 2.45, HBA 4, HBD 0, PSA 53.33, QED 0.33
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21
InChIKey: KSIOSGQXBPYASA-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 335.41, ALogP 3.5, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): CCCCN=C(S)NNC(=O)c1sccc1C
InChIKey: BEUOYGRJJNAAPB-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.41, ALogP 2.38, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C1c1ccco1
InChIKey: QNXXEZXOPRSURT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1
InChIKey: NLJAWFLLLXYANI-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 435.51, ALogP 4.58, HBA 7, HBD 1, PSA 94.32, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-GHRIWEEISA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1
InChIKey: WSVGLRBNXBJKLR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.44, ALogP 2.63, HBA 7, HBD 2, PSA 114.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIKey: ZLYYLYIZXHSKBL-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.94, HBA 3, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc4ccccc4c3)cs2)n1
InChIKey: QNOLKOJERUTKGY-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 324.43, ALogP 4.72, HBA 5, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccco2)cccc1-c1nc2cccnc2s1
InChIKey: ZAAGVDGQCYWXBF-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 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(CCl)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: HVEVFOOEBJVQQV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 383.82, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: PWELLBWPPUWAEG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 3.99, HBA 4, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): Fc1cccc(C[n+]2csc3ccccc32)c1.[Br-]
InChIKey: CLRHRFCHALIUMA-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.31, ALogP 3.38, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CN(C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: DLQQZLHDSORQJZ-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 213.3, ALogP 2.09, HBA 1, HBD 0, PSA 7.12, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: YFHMPUFRVPAYFT-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 357.41, ALogP 3.39, HBA 5, HBD 1, PSA 77.77, QED 0.91
Compound (SMILES): N#Cc1c2c(nc(N)c1-c1ccccc1)CCCCC2
InChIKey: DUVHNKNPESHRGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.34, ALogP 3.47, HBA 3, HBD 1, PSA 62.7, QED 0.8
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1
InChIKey: IYZBNVVKZHSMLU-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.93, ALogP 4.94, HBA 6, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): O=C(/C=C\c1ccco1)Oc1cccc2cccnc12
InChIKey: DTRRCZYJQSFXOH-HJWRWDBZSA-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 265.27, ALogP 3.45, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: WRJNNWYFOVHNTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.46, ALogP 5.32, HBA 5, HBD 3, PSA 108.22, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: LZETWQPYOSBXGW-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 467.59, ALogP 2.7, HBA 4, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): COc1ccc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)cc1OC
InChIKey: DZDLDSPWBJEZJZ-FLIBITNWSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.31, ALogP 4.21, HBA 4, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1ccccn1
InChIKey: GENAWVOEGWVITF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 385.53, ALogP 4.01, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccn1
InChIKey: MXTZEBYRSNYSME-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 4.03, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(F)cc2)cc1
InChIKey: SVSPZURVVSSGPV-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 403.86, ALogP 4.82, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2Cl)cc1C
InChIKey: JAHJQXFXKSVBML-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(CSc3ccccn3)c2)C1=O
InChIKey: OHZJABNJZIYDGR-VBKFSLOCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.47, ALogP 3.03, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: CTCBFPYLABROKL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.94, ALogP 2.27, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1
InChIKey: LOEOWYNWSUKXHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.52, ALogP 3.86, HBA 5, HBD 0, PSA 75.92, QED 0.54
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1
InChIKey: CFWUTTZCSRYWEG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.38, ALogP 3.61, HBA 7, HBD 1, PSA 90.14, QED 0.6
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(O)c(OC)c2)N=C1C
InChIKey: LRXNWQQHRQQOGT-UXBLZVDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): CCCc1cc(=O)oc2cc3occ(C)c3cc12
InChIKey: ZTTLXIGZQRLEOL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.27, ALogP 3.8, HBA 3, HBD 0, PSA 43.35, QED 0.64
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1OC
InChIKey: WYCIDODKQOIFPQ-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 385.49, ALogP 3.2, HBA 6, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: CDBGUOPKWNXZDX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.31, ALogP 3.56, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccco2)cc1
InChIKey: KIZHNYCOEGVSPP-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 387.46, ALogP 2.63, HBA 5, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Nc2nc(C)cc(O)n2)cc1
InChIKey: UTNSVGAYDHWYON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.27, ALogP 2.02, HBA 6, HBD 2, PSA 84.34, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1
InChIKey: WQQYCITXQBFPTH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 4.03, HBA 6, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: ZHTPWMDZZZQREU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)c1cccs1
InChIKey: BUEYTYZOCKWHHR-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 8966 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.45, ALogP 4.24, HBA 6, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: XHAOSQRWRRWHOH-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 349.66, ALogP 3.83, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccccc1O)c1ccc(-c2ccccc2)cc1
InChIKey: GCDLVAXAHXXYOU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 3.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CC(NNc3ncc(Cl)cc3Cl)C2=O)cc1
InChIKey: CVUSYQKDJXKOAC-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 381.22, ALogP 2.65, HBA 6, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CCCc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: MLBQVOKDBYZRAQ-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 267.33, ALogP 3.36, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): CC1CC(C)CN(CC(=O)NC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BYNGIWZMTYRSMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.48, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1ccc(-c2nnc(NC3CCCC3)s2)cc1
InChIKey: DWMOFIRBSCDADM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 26550 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.38, ALogP 3.87, HBA 4, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: SGSPVGDYGZUQSU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.35, ALogP 4.34, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JXRDMQOGXULYQE-XBXARRHUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.3, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.76