lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: PKKYIFGATFEECS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.46, ALogP 3.15, HBA 5, HBD 0, PSA 60.77, QED 0.35
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CYKWVBNSNLWXNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.56, ALogP 3, HBA 4, HBD 2, PSA 91.5, QED 0.62
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: PJXYXBRLPHYRIW-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 419.51, ALogP 3.55, HBA 7, HBD 0, PSA 64.66, QED 0.48
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1
InChIKey: IHHZMQLXJJQBOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.05, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIKey: OJKMJTAEFRNSBW-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 368.5, ALogP 4.47, HBA 5, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)c1cccnc1
InChIKey: QWHVJPICBMBRKA-LGMDPLHJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.84, ALogP 3.2, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccc(Cl)c1
InChIKey: JIMVZQUCOYAYRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.78, ALogP 3.63, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: NUFKFLJHIOYCTF-VHCNCETKSA-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 902.11, ALogP 1.75, HBA 10, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: CBCIMWFPDQDFMB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.21, ALogP 3.82, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: JKJHTGQSAAVITM-VWLOTQADSA-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 508.58, ALogP 3.69, HBA 5, HBD 2, PSA 104.39, QED 0.35
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: MBZZLGODMUWKOD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.39, ALogP 2.38, HBA 7, HBD 1, PSA 97.45, QED 0.61
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIKey: QCLNVHACYZAFMU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.42, ALogP 5.07, HBA 7, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21
InChIKey: FCMXVKIFNZKCNX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: HPXSEPVPLAOQEY-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 15484 nM (pChEMBL 4.809999942779541)
Descriptors: MW 358.38, ALogP 3.29, HBA 7, HBD 1, PSA 78.91, QED 0.77
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: ODXJBYAPVGQMJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.52, ALogP 4.15, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: RBYIMXNASLXXRG-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 483.37, ALogP 4.2, HBA 5, HBD 2, PSA 105.33, QED 0.37
Compound (SMILES): CC(C)Oc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: SZMFDYQMVVPBDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.43, ALogP 2.56, HBA 8, HBD 2, PSA 88.08, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1
InChIKey: HHUUIMGDNKEJNU-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 410.4, ALogP 3.45, HBA 6, HBD 0, PSA 67.79, QED 0.77
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(O)n1
InChIKey: ZHWIVCVWQIAKST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.4, ALogP 3.17, HBA 7, HBD 2, PSA 92.54, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2)cc1
InChIKey: BIQKLAPWLJOMLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.53, ALogP 3.67, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1
InChIKey: IESPSMKGNBHIGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 1.9, HBA 5, HBD 2, PSA 109.03, QED 0.88
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCCOc2ccccc2)c1
InChIKey: DDWMTLFEFQQEMQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: YSRCLMBCKYKCBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.54, ALogP 2.82, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(NCc1ccccc1)c1ccccc1
InChIKey: IPDLBPOODBNKIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.85, ALogP 5.83, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4)ccc3[nH]2)c1
InChIKey: VOMYYOUOVCKAGP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.41, ALogP 4.46, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): COC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N
InChIKey: RMDFXHNYCGZJPT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 1.95, HBA 6, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Fc1ccc(-c2cnn3c(-c4cccs4)ccnc23)cc1
InChIKey: HCCADCGJTAFYPW-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 295.34, ALogP 4.26, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC
InChIKey: PCIDUQSBVJULLO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 5.05, HBA 5, HBD 2, PSA 76.6, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: IKWCHHWCTUGXIN-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 337.35, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: SFOJMBQOQFMTTM-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 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): CSc1nccn1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CQAPYACLBNEAAL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.28, ALogP 2.2, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)cs1
InChIKey: HFTUYKYVCIDUEH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CN(C)P(=NC(=S)c1cccn1C)(N(C)C)N(C)C
InChIKey: MUUSFMCMCWXMEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.4, ALogP 2.33, HBA 2, HBD 0, PSA 27.01, QED 0.63
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2CC2CCCCC2)cc(OC)c1OC
InChIKey: GNQUKMCFENZVFS-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.59, ALogP 4.59, HBA 5, HBD 1, PSA 43.29, QED 0.61
Compound (SMILES): CC1(c2ccncc2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: ZRZMLKAZUBVMMI-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9631 nM (pChEMBL 5.019999980926514)
Descriptors: MW 312.38, ALogP 4.24, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc3ccccc3n12
InChIKey: NJDFKVDRCDBLAV-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 261.28, ALogP 3.26, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: NEJJDEKXNZUHMG-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 443.46, ALogP 4.52, HBA 6, HBD 2, PSA 117.52, QED 0.49
Compound (SMILES): COc1cccc(OCc2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)c1
InChIKey: ABGNEFDISMESHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.37, ALogP 2.92, HBA 7, HBD 1, PSA 92.05, QED 0.67
Compound (SMILES): CC(NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIKey: JIYHKMPWWHWTIF-YTAQNGHSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.61, ALogP 3.24, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C
InChIKey: WWPVIAIKZAAKOW-NRFANRHFSA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.93, ALogP 4.12, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: MGNCMHGCNFJOBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.49, ALogP 3.32, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(C)c(C(C)=O)[n+]2[O-]
InChIKey: UQCACXGLJQEZKJ-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 248.24, ALogP 0.63, HBA 4, HBD 0, PSA 80.18, QED 0.44
Compound (SMILES): CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: NQHBRUQEWJTCKW-CQSZACIVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.22, ALogP 3.4, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc4c3OCCO4)C2)cc1
InChIKey: GKIAEWKTXYXHNG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.52, ALogP 2.68, HBA 7, HBD 2, PSA 123.27, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIKey: GYJDWRGHZAYMSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.29, ALogP 2.92, HBA 5, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCS(=O)(=O)C1
InChIKey: CWNVHLCRPKLFMZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.82, ALogP 0.72, HBA 6, HBD 1, PSA 106.77, QED 0.63
Compound (SMILES): CCO/C=C1\C(=O)N(c2ccc(OCC)cc2)C(=O)c2ccccc21
InChIKey: FGPSWRYXPIUBHG-AQTBWJFISA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.38, ALogP 3.65, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cc1cccc(C)c1N=C(S)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: JVRROQWQRJGPOV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.49, ALogP 4.86, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: LWOWNIPZHGWKNR-DUXPYHPUSA-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 183.12, ALogP 1.29, HBA 4, HBD 1, PSA 93.58, QED 0.43
Compound (SMILES): NC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1
InChIKey: MZDZXABCBJBFJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.11, ALogP 2.65, HBA 2, HBD 2, PSA 75.95, QED 0.85
Compound (SMILES): COc1ccc(C2=NO[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc1OC
InChIKey: NPVKDCPUZPZCEZ-WBVHZDCISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.39, ALogP 2.12, HBA 6, HBD 0, PSA 77.43, QED 0.77
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc(Br)s1
InChIKey: OOGGFJBJUYKRAZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.32, ALogP 4.98, HBA 5, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1
InChIKey: ZWHCKJMHUPVOJU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.45, ALogP 3.75, HBA 7, HBD 2, PSA 122.93, QED 0.54
Compound (SMILES): Nc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1
InChIKey: HZNCNTSMTYTUSA-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 250.31, ALogP 2.7, HBA 4, HBD 2, PSA 69.86, QED 0.69
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: NINLYLRGDBASKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.43, ALogP 2.6, HBA 8, HBD 1, PSA 99, QED 0.49
Compound (SMILES): COCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIKey: FNUKYNYXVWGTEW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.46, ALogP 2.81, HBA 9, HBD 2, PSA 99.53, QED 0.53
Compound (SMILES): CC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIKey: OGRHYQWSIHRSBS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.46, ALogP 4.9, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): CN1CCC(=NNC(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: CKGDEJDOJRCKET-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 311.84, ALogP 2.63, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: XLURVOPEHLTVFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.42, ALogP 3.44, HBA 9, HBD 0, PSA 126.71, QED 0.46
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIKey: NMDBSDXWHHOKRA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.75, ALogP 2.71, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cc2ccccc2)c(C)c1
InChIKey: XUPOZVFXHIGJQT-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.41, ALogP 3.76, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: QROTUEJLMMUKHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: FELJTHBPLKQFSY-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 435.98, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: HGMKIEWRWGHMGW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.29, ALogP 3.57, HBA 6, HBD 1, PSA 76.34, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nccs1
InChIKey: YCPJNKGWWAAPDR-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 404.32, ALogP 3.08, HBA 6, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: VOFWQTDTAYNVDH-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.52, ALogP 3.76, HBA 2, HBD 0, PSA 9.49, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2OC)cc1
InChIKey: RQTDPQXSQZQYCA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.43, ALogP 3.22, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): COc1ccc(C(c2c(O)ccc3ccccc23)N2CCOCC2)c(OC)c1
InChIKey: MCQQTDAWUXZMTO-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 379.46, ALogP 3.98, HBA 5, HBD 1, PSA 51.16, QED 0.73
Compound (SMILES): O=c1cc(Cn2ccnc2)c2cc3c(cc2o1)CCC3
InChIKey: XNTYGTIXNHKBCE-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 2.53, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: UAQMNNPDEMCBIP-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 299.33, ALogP 2.83, HBA 3, HBD 3, PSA 93.45, QED 0.79
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIKey: FHNBKGNZARSYOB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.87, ALogP 4.47, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HMEKHCWEIFQPHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537, ALogP 5.23, HBA 10, HBD 1, PSA 113.18, QED 0.23
Compound (SMILES): COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: IQNOCJOXCXCTPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 559.66, ALogP 6.12, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): O=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: YYQMCEXJWQWUFK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.22, ALogP 3.11, HBA 6, HBD 0, PSA 112.58, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccncc3)no2)c1
InChIKey: IMSXHNJZMPDAEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(NC(=O)Cc4cccs4)cc3)o2)cc1
InChIKey: LRZDWJSTQDTGRF-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 375.45, ALogP 4.95, HBA 5, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: JKOVWEGAILYUQO-YWEYNIOJSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 2.75, HBA 6, HBD 0, PSA 47.89, QED 0.74
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3)O[C@@H]2c1ccc(O)cc1
InChIKey: BYBKYSAHKVMKNH-KAXVLVORSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.5, ALogP 3.86, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc3c(s2)-c2ccc(Cl)cc2SC3)cc1Cl
InChIKey: SIQRKNVMYTWKLD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.38, ALogP 6.6, HBA 5, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1
InChIKey: BLRXOTSKXPWMML-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29908 nM (pChEMBL 4.52400016784668)
Descriptors: MW 380.36, ALogP 4.22, HBA 6, HBD 1, PSA 111.68, QED 0.37
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: WMTOCMUGZAWBFJ-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 439.56, ALogP 4.29, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: SOAOAKAMIDBDNS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.4, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O
InChIKey: UNSVBIQMIGGMDJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.47, ALogP 2.98, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1
InChIKey: AYDJCJLWNASLKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.44, ALogP 2.29, HBA 6, HBD 0, PSA 73.02, QED 0.71
Compound (SMILES): O=C(Nc1c(C(=O)NCc2ccco2)cnn1-c1ccccc1)c1cccc(F)c1
InChIKey: AEJPPJWLDYNVNO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.4, ALogP 3.79, HBA 5, HBD 2, PSA 89.16, QED 0.51
Compound (SMILES): CCOc1ncccc1C(=O)NCC1(N2CCOCC2)CCCCC1
InChIKey: AGWNXEZBKRJITH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.46, ALogP 2.25, HBA 5, HBD 1, PSA 63.69, QED 0.86
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1
InChIKey: OGFCBIAVPJCCDX-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 445.96, ALogP 4.05, HBA 7, HBD 0, PSA 62.45, QED 0.47
Compound (SMILES): CCCN1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: RZCWMDFCFUXRLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.66, ALogP 3.63, HBA 5, HBD 1, PSA 38.21, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1
InChIKey: BBOVVLFZRDBTNS-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 371.44, ALogP 2.9, HBA 6, HBD 2, PSA 85.83, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F
InChIKey: WFKFRMPJGUSURB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.35, ALogP 4.21, HBA 2, HBD 1, PSA 32.34, QED 0.92