lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1C(=O)c2ccccc2NS1(=O)=O
InChIKey: ZOMSMJKLGFBRBS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.28, ALogP 1.21, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIKey: ZKDWJLGSYKOOJD-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 388.42, ALogP 2.57, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1
InChIKey: DAMZFSDGBMXJFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 1, PSA 78.27, QED 0.5
Compound (SMILES): CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: YHGYYOAGNNRZDW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.44, ALogP 0.61, HBA 7, HBD 1, PSA 79.16, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1
InChIKey: GHRXVFLMGYHGHS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.57, ALogP 1.96, HBA 6, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): CCCN=C(S)N1CC2(C)CN(C(=O)C(=O)OC)CC(C)(C1)C2=O
InChIKey: FDTRTJWWKDMALN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.46, ALogP 0.59, HBA 5, HBD 1, PSA 79.28, QED 0.26
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N1CCC(C(N)=O)CC1
InChIKey: BIJZEEWDNNKSMK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.35, ALogP 0.72, HBA 4, HBD 1, PSA 89.7, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCc3ccccc3)nc(C)n12
InChIKey: QBPIOSYIWWNWRC-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 388.47, ALogP 3.02, HBA 5, HBD 1, PSA 68.4, QED 0.52
Compound (SMILES): CC(=O)OCOC(=O)CNc1ccccc1OCCOc1ccccc1NCC(=O)OCOC(C)=O
InChIKey: UNESNGWWPMPWRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.49, ALogP 2.1, HBA 12, HBD 2, PSA 147.72, QED 0.21
Compound (SMILES): Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCc4ccccc4)c(=O)c32)c(C)c1
InChIKey: ZCJAMKPZHOLUHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.62, ALogP 5.07, HBA 5, HBD 1, PSA 68.92, QED 0.31
Compound (SMILES): Brc1ccc(-c2csc(Nc3nc(-c4ccc(Br)cc4)cs3)n2)cc1
InChIKey: HTTGIQDIXOZYHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.25, ALogP 7.2, HBA 5, HBD 1, PSA 37.81, QED 0.33
Compound (SMILES): CCN1CCN(C(=S)c2ccc(SC)cc2)CC1
InChIKey: BCQWGJAIXZYIBP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.46, ALogP 2.72, HBA 3, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2
InChIKey: RCHZUTKPZVEPCR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.35, ALogP -0.23, HBA 7, HBD 2, PSA 119.27, QED 0.71
Compound (SMILES): N#C/C(=C\c1cccc(F)c1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
InChIKey: DWHYHNSXYGGHJJ-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.46, ALogP 6.27, HBA 5, HBD 0, PSA 66.89, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)nc(SCC(O)c1ccc(Br)cc1)n2C
InChIKey: RQAUYVPLKIFWCN-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 377.31, ALogP 4.47, HBA 4, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc2nc(C)c(Cc3ccccc3Cl)c(C)n2n1
InChIKey: CIWJVXAGHRBRBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.01, ALogP 4.4, HBA 7, HBD 1, PSA 81.41, QED 0.38
Compound (SMILES): Cc1cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)ccc1Cl
InChIKey: QHTGFYNJJMVDRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.75, ALogP 2.35, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Sc1nnc(Nc2ccc(Cl)cc2)s1
InChIKey: HFSWFROAQPHJHW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)NCCc1ccccc1
InChIKey: VEOULVKJTLDYDZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 422.89, ALogP 2.19, HBA 5, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1
InChIKey: CCBKPSKPEXJLAM-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 429.5, ALogP 2.77, HBA 5, HBD 1, PSA 97.3, QED 0.76
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)C(C)C)CC3)nc12
InChIKey: QCOBEEKKCDXRQR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.88, ALogP 3.56, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WRPXPJRGSMTGMJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.36, ALogP 3.19, HBA 5, HBD 2, PSA 114.33, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)nc(C(F)(F)F)n1
InChIKey: RPMWHIXXWOUVEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.67, ALogP 2.88, HBA 6, HBD 2, PSA 85.95, QED 0.9
Compound (SMILES): CCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: WYSYQZKKWHQOCN-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 520.61, ALogP 2.33, HBA 7, HBD 2, PSA 119.27, QED 0.37
Compound (SMILES): O=C(CC1OC(=O)c2ccccc21)Nc1ccccc1N1CCOCC1
InChIKey: KLOWHNDVBNYCPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.39, ALogP 2.76, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIKey: QMMBYYCLUIZAIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.31, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(-c2nc3ccccc3s2)c1)N1CCCC1
InChIKey: JAWUUBUGWLDGKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.46, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C.O=CO
InChIKey: FFRBVWDQYBQWJC-SGIIKHNDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 438.57, ALogP 2.89, HBA 4, HBD 3, PSA 104.53, QED 0.62
Compound (SMILES): Nc1nc(N)nc(COc2ccccc2)n1
InChIKey: GRPJTOQFVATLDR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.23, ALogP 0.61, HBA 6, HBD 2, PSA 99.94, QED 0.78
Compound (SMILES): Cc1cc(C)c(C(=O)O)c(Cl)n1
InChIKey: CXNWZXGXVPYAST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 185.61, ALogP 2.05, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: VJUYZMOIPBZQNI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.13, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Oc1ncnc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: OPZOHNKLBQDGKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.32, ALogP 3.22, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): COc1ccc(C2=CS/C(=C/C(C)=O)N2c2ccccc2)cc1
InChIKey: FFQNQSYDINVWLT-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.42, ALogP 4.68, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: FPFJGNVVGJROQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.92, ALogP 2.45, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccc(C)cc3nc2-n2nc(C)cc2C)CC1
InChIKey: RGGHMAAGSRXBHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.54, ALogP 4.08, HBA 7, HBD 0, PSA 59.31, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: BHCXFIXVIVUZSU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 3.39, HBA 6, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2cccc(Oc3ccccc3)c2)N=C(S)NC1C
InChIKey: UVCZMGJNTSTJMS-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 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.92, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1-c1nc2ccccc2c(=O)n1O
InChIKey: ATNRFBVDUQBSKN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.25, ALogP 2, HBA 5, HBD 2, PSA 92.42, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: TUFJFJDXQWFKOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 1.57, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2cccs2)cc1
InChIKey: BHVKSKZEEHBOPP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.97, ALogP 4.22, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC1CCCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)C1
InChIKey: DIIAUYYRLXBGJU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.49, ALogP 2.72, HBA 6, HBD 0, PSA 60.13, QED 0.64
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccc3c(c2)OCCO3)[nH]n1
InChIKey: BHAIJGZQJXALAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.22, HBA 4, HBD 2, PSA 67.37, QED 0.76
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: FIGVSNMRZWISKU-JYEDVNODSA-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 513.5, ALogP 2.5, HBA 7, HBD 3, PSA 128.53, QED 0.43
Compound (SMILES): C=CCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O
InChIKey: MLLUDBPBYDMEBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.38, ALogP 2.59, HBA 6, HBD 2, PSA 101.66, QED 0.56
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2ccccc2o1
InChIKey: NNWKQLTXMSTIAV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.54, ALogP 3.67, HBA 7, HBD 0, PSA 67.4, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccccc3)CC2)CC1
InChIKey: YAUVPEWOYAKODF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.52, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): C(=C/c1nnc2c3ccccc3ncn12)\c1ccccc1
InChIKey: DXLKNLJOBCORBO-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.31, ALogP 3.45, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCC(Oc1ccc(F)cc1)C(=O)Nc1c(C(=O)c2ccc(C)cc2)oc2ccccc12
InChIKey: JXMMRURJRDWBAD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.46, ALogP 5.91, HBA 4, HBD 1, PSA 68.54, QED 0.37
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: QCERNUZSUPBWHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.31, ALogP 3.15, HBA 6, HBD 2, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cccc(CCNc2nc3ccc(C)cc3n3cnnc23)c1
InChIKey: MFYPCZCBQPZYEA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.4, ALogP 3.55, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1C[S+]([O-])C2
InChIKey: RMJHZNSMUNYQFT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.39, ALogP 2.26, HBA 6, HBD 0, PSA 80.59, QED 0.63
Compound (SMILES): Cn1c(COc2ccc(F)cc2)nc2ccccc21
InChIKey: UELQPMYVOWTTFY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.28, ALogP 3.29, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)/C=C\C(=O)O)cc1
InChIKey: WFCSVJVZGKXNHI-SREVYHEPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.24, ALogP 0.4, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
InChIKey: LFIBUXVSJGVTAP-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 370.38, ALogP 2.72, HBA 5, HBD 2, PSA 82.89, QED 0.7
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: UJWVALWPWTVVHZ-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 272.3, ALogP 2.09, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC(C)C)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: RERUIPAYBVVXGU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.54, ALogP 2.45, HBA 6, HBD 1, PSA 93.41, QED 0.63
Compound (SMILES): CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIKey: OILYLZXNQWQGJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.72, ALogP 0.99, HBA 6, HBD 1, PSA 90.87, QED 0.88
Compound (SMILES): COc1cc(=O)[nH]c(=O)n1CC(=O)c1ccccc1
InChIKey: MYSZPUHFPPPRMM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.25, ALogP 0.43, HBA 5, HBD 1, PSA 81.16, QED 0.81
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIKey: AWMRCOYYVOFYGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.79, ALogP 3.47, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): CCC1CCCCN1CCCNC(=O)Cn1c(=O)c2cccn2c2cccnc21
InChIKey: AGAOHRQIMHTUMX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.51, ALogP 2.42, HBA 6, HBD 1, PSA 71.64, QED 0.62
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O
InChIKey: AWXNEWQVXFZKLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.49, ALogP 2.09, HBA 7, HBD 1, PSA 113.07, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)nc1
InChIKey: LXRCFSPWYDBYRF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.31, ALogP 2.61, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): CCCCN1C(=O)NC(NC(C)=O)(C(F)(F)F)C1=O
InChIKey: WDVXIQFXIXGDMU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.23, ALogP 0.73, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NNVHCUJNXAWNQF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 493.59, ALogP 2.96, HBA 6, HBD 0, PSA 79.39, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2nnc(O)c3ccccc23)o1
InChIKey: DLUBVPVSKYFEPD-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 341.32, ALogP 2.04, HBA 7, HBD 2, PSA 114.55, QED 0.68
Compound (SMILES): CCOCCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
InChIKey: ROFXMCABZRBLNX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.4, ALogP 1.71, HBA 6, HBD 1, PSA 78.79, QED 0.73
Compound (SMILES): COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C
InChIKey: ZHJFTOZSJPMENA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.35, ALogP 2.85, HBA 7, HBD 0, PSA 78.63, QED 0.62
Compound (SMILES): O=C(Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: YZZFHSTUZKUQEV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.21, ALogP 2.85, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): CC(=O)Nc1c(C)ccc(S(N)(=O)=O)c1C
InChIKey: PRMPKGJTBMEUJD-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 242.3, ALogP 0.91, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O
InChIKey: COYDYKNLILNQLI-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.28, ALogP 1.91, HBA 5, HBD 1, PSA 93.14, QED 0.87
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1
InChIKey: LLPAEPYKDGRXDI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.32, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccccc1OCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: SSVYDSGICPRIEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 4.38, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): O=C(c1cccs1)N1CCN=C1SCc1ccccc1F
InChIKey: IBMGYALXGPQPMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.41, ALogP 3.63, HBA 4, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1
InChIKey: BNUZZYCUNSGQCG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.7, ALogP 2.55, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: YJZCKHQAVBGVRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.3, ALogP 0.69, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccccc1F
InChIKey: LBUKEOHIRXWIGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)COc1ccccc1Cl
InChIKey: CWMXZXYUDAEEKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.64, ALogP 1.65, HBA 5, HBD 3, PSA 109.67, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C
InChIKey: DCEUSIPLPLRMAM-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 464.6, ALogP 2.49, HBA 7, HBD 1, PSA 83.36, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccs2)ccc1-n1cnnn1
InChIKey: VTOUTVHZJFCJAF-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 481.65, ALogP 4.72, HBA 7, HBD 0, PSA 80.98, QED 0.38
Compound (SMILES): COc1ccc(C(CNc2ncnc3sc(C)c(C)c23)N(C)C)cc1
InChIKey: HGLOPJZRUUMYDY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 70483 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.5, ALogP 4.03, HBA 6, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C(C)C)c1
InChIKey: CEXGUVZGDPKWOT-QFIPXVFZSA-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 499.59, ALogP 4.24, HBA 8, HBD 2, PSA 108.01, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ZHWVDZHTLVURQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.56, ALogP 2.29, HBA 5, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: HUCCTOAOZOVLBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.5, ALogP 5.31, HBA 4, HBD 2, PSA 52.08, QED 0.32
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: USCLNBSOLGJJGK-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 453.52, ALogP 3.2, HBA 6, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1
InChIKey: OBBARPPKDQFGAJ-PZJWPPBQSA-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 371.48, ALogP 1.22, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccncc1
InChIKey: OUZOAGVZRDUWPK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 316.36, ALogP 2, HBA 6, HBD 0, PSA 68.73, QED 0.79
Compound (SMILES): Cn1c(S)nnc1-c1ccco1
InChIKey: DGJGYKBNBLOGSA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 181.22, ALogP 1.36, HBA 5, HBD 1, PSA 43.85, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: KPDRWLYMSASUDJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.68, ALogP 4.47, HBA 6, HBD 0, PSA 73.82, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)NC1CCCCC1
InChIKey: DNWRAYYUHPMMJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.38, ALogP 1.96, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCCC(C)C2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: WGVCDEKJZCFFLS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.74, ALogP 3.83, HBA 6, HBD 1, PSA 91.72, QED 0.5