lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCCC1=O)Nc1ccccc1
InChIKey: OYRHWZOYGOUXNC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.3, ALogP 1.43, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DHPJRZFBJOWYTH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 398.44, ALogP 4.08, HBA 6, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2[nH]nc3ccccc23)CC1
InChIKey: KFOOQRVSIOWZQL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(F)cc1
InChIKey: LSZXXNGUMSFATP-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 432.52, ALogP 5.09, HBA 6, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: JNSXMVIINSRVNA-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 391.47, ALogP 3.22, HBA 7, HBD 2, PSA 103.54, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC
InChIKey: KEMHHUBDDKUADO-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 436.49, ALogP 3.57, HBA 8, HBD 1, PSA 95.34, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: QLRIOCQLSZONBF-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 498.6, ALogP 3.98, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): CCOCCCNc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: NSXICLGLBKUSQP-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP -0.2, HBA 7, HBD 2, PSA 93.94, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCc3ccccc3)c(C)o2)c1
InChIKey: OQUXELDBDUQBEO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.54, ALogP 3.32, HBA 6, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1
InChIKey: SUSBVHOZFNUIIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.16, ALogP 3.76, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCC1
InChIKey: XYXJIFBZNJAWQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1
InChIKey: ZGXWHZBODGYEKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.3, ALogP 1.16, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1
InChIKey: NHIXQANQMAUDNU-NBVRZTHBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.48, ALogP 3.13, HBA 7, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): Cn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21
InChIKey: NBYDRGNPINHLKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.37, ALogP 4.04, HBA 4, HBD 2, PSA 50.08, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC
InChIKey: FPYJEXFGDFMOOG-AATRIKPKSA-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 265.26, ALogP 0.96, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: HZHLFVUTTDNEJU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.43, ALogP 2.98, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)c1ccc2ccccc2c1
InChIKey: VQMJJOYQKCIYGO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.38, ALogP 3.43, HBA 5, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): c1ccc(-c2nc3nonc3nc2-c2ccccc2)cc1
InChIKey: ZKJWNSFFVBZYSI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.28, ALogP 3.35, HBA 5, HBD 0, PSA 64.7, QED 0.56
Compound (SMILES): COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YJRWFMTYVPFTHY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 2.19, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1cccc(Cl)c1
InChIKey: FCQNZBXMNSGXMP-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 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)cc1
InChIKey: MJRQQIMEMIMUAP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 479.38, ALogP 5.08, HBA 5, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1
InChIKey: DGZSSHUXLHNXLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.36, ALogP 3.73, HBA 7, HBD 1, PSA 120.91, QED 0.37
Compound (SMILES): N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)c1N
InChIKey: RPQYUNPKWDJCMV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.33, ALogP 3.17, HBA 5, HBD 2, PSA 115.83, QED 0.77
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)CCCC3
InChIKey: CBFFSAVMOPHWIR-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 212.3, ALogP 3.13, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: XDRZVQDEWUNICW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.01, ALogP 5.85, HBA 4, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1
InChIKey: RBPCOBANNCRIGB-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 302.38, ALogP 1.72, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): C=C(C)CNC(S)=Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2
InChIKey: PINAWXPROPBDBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.52, ALogP 3.86, HBA 5, HBD 2, PSA 59.92, QED 0.27
Compound (SMILES): CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1
InChIKey: UXOIKKLVGGJQRR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.43, ALogP 3.21, HBA 5, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): C=CCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIKey: VWCJSONVXHULRN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.22, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1
InChIKey: RMYQRWHQORIKOK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.5, ALogP 5.11, HBA 6, HBD 0, PSA 75.61, QED 0.38
Compound (SMILES): Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1
InChIKey: LPOCEWWJGVSZMS-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 397.5, ALogP 2.28, HBA 7, HBD 0, PSA 72.62, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccco3)c(Nc3ccccc3)n2c1
InChIKey: VHCMODDJFNSNAG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1
InChIKey: SIBWZGFQAWFRNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.45, ALogP 2.65, HBA 6, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2nccs2)cc1
InChIKey: CEOFYVGCBDRXCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.31, ALogP 2.17, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): Cl.NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: ZOIAZIPBCOXQNY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 1.15, HBA 4, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21
InChIKey: WAPKAHHUONUUAU-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 348.47, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCc1ccc(Cl)cc1
InChIKey: BFQGUUZPIRYUER-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 368.33, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: GPKPNAJZTUGLIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.55, ALogP 3.22, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccco2)n1
InChIKey: NEHCSIQJCCFFKE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.26, ALogP -0.07, HBA 7, HBD 2, PSA 97.87, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1
InChIKey: OPORFLRMANGFPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.33, ALogP 0.75, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: POGCDQMDUOSOKA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.61, ALogP 5.06, HBA 7, HBD 2, PSA 101.29, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: HNAVSMCHFPTNRC-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.57, ALogP 1.3, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC#N
InChIKey: PAXMJVOSFDDVON-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 2.94, HBA 4, HBD 2, PSA 91.22, QED 0.87
Compound (SMILES): Cc1cc(Br)cc2c1NC(=O)C2(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: AWYHAJSPPSBCPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 598.5, ALogP 4.64, HBA 7, HBD 1, PSA 82.96, QED 0.33
Compound (SMILES): CSc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIKey: RMNYILGLPJMBOM-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.55, ALogP 5.69, HBA 5, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3cc(Br)ccc3c2)nc1
InChIKey: KVESKBCTYGVWLB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.15, ALogP 5.81, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: XXGDXPNLEBRROM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.4, ALogP 3.42, HBA 5, HBD 1, PSA 78.92, QED 0.72
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CCCC2)C1=O
InChIKey: YFGHKEIMLVGYQW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.51, ALogP 4.37, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): CN(C)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIKey: AJIPQNZLPXTEHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.52, ALogP 3.89, HBA 6, HBD 2, PSA 74.49, QED 0.71
Compound (SMILES): COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC
InChIKey: LZSPWFSFTBFXLN-JLHYYAGUSA-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 300.36, ALogP 2.86, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): O=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F
InChIKey: AFYLTZKQGSVMBB-XQRVVYSFSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.5, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1
InChIKey: OTGHZUZTYKDTRC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.32, ALogP 2.31, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: GNTFHAORBUKXNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.43, ALogP 4.81, HBA 4, HBD 2, PSA 84.27, QED 0.46
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1cccc([N+](=O)[O-])c1
InChIKey: XMWJWFDEPBKCHA-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 287.28, ALogP 3.42, HBA 5, HBD 1, PSA 98.31, QED 0.67
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: VKCYHZZQFSQDRY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.79, ALogP 1.68, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1
InChIKey: BJVRTNTVXIZAOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.53, ALogP 2.56, HBA 4, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: RUDJRPPDXWMORR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.5, ALogP 4.93, HBA 7, HBD 1, PSA 102.53, QED 0.32
Compound (SMILES): CCOCCCN=C(S)Nc1cc(C)cc(C)c1
InChIKey: NVQUWDLHPINZKL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.41, ALogP 3.43, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: WGPNWNIEJMCXNV-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 345.32, ALogP 4.9, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: OXHDGQFMAJFGBV-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 317.82, ALogP 2.52, HBA 6, HBD 0, PSA 64.85, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl
InChIKey: HYHJSCQFKPYRIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.47, ALogP 5.5, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): Sc1nnc(COc2ccccc2)n1C1CCCCC1
InChIKey: TUFSOGPLRUAVHM-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 289.4, ALogP 3.65, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1
InChIKey: WCBQIFIMSZEPCD-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 320.42, ALogP 3.95, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1
InChIKey: RNUPAOQUHZGTLB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.87, ALogP 2.48, HBA 7, HBD 1, PSA 93.43, QED 0.75
Compound (SMILES): COC(=O)CNc1c(-c2ccccc2)nc2ccc(Br)cn12
InChIKey: VLRPQFKKAAHIGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.21, ALogP 3.35, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCCn1c(S)nnc1Cc1ccccc1
InChIKey: CNJOWVZJYWWTND-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.34, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HYRMHNXXZWEQDP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.42, ALogP 4.42, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: LHVYMXGBVNXXCN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.47, ALogP 0.7, HBA 7, HBD 0, PSA 92.7, QED 0.78
Compound (SMILES): CC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1
InChIKey: RHBJOYYTWBDWLX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.33, ALogP 2.25, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1
InChIKey: ZXYJBKOCIMSSPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 308.34, ALogP 1.85, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: BQKNJQFCUMBCLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 3.33, HBA 5, HBD 2, PSA 80.57, QED 0.9
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CPQSIBCYTIFQNM-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 323.48, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: CBFVKKYBQHBJCR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.45, ALogP 3.75, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1Cl
InChIKey: SDIDKIVXKCMKPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.9, ALogP 5.99, HBA 6, HBD 1, PSA 98.75, QED 0.31
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: BCPIDEZOFPWDIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.74, ALogP 5.95, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1
InChIKey: SYSMVOANBVDZNG-LFYBBSHMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.6, ALogP 3.57, HBA 7, HBD 3, PSA 113.08, QED 0.34
Compound (SMILES): CCCCSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1
InChIKey: UHLHEXXZSRBRRS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.83, ALogP 4.07, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12
InChIKey: DSPFSXGNWQIDHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.49, ALogP 5.52, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCOCCO)CC3)C2=O)c1
InChIKey: JXZWAURCOUUCPP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.87, ALogP 0.65, HBA 7, HBD 1, PSA 82.55, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CSc1nc2ccccc2o1
InChIKey: FBAFBGIMFKZAFI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.34, ALogP 3.54, HBA 4, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1
InChIKey: MPLSFHQEHIKPCG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.25, ALogP 2.64, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: XHZHLECUMQFCMX-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.45, ALogP 4.16, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
InChIKey: OHUDAHFXGSOARR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.34, ALogP 0.55, HBA 7, HBD 2, PSA 90.3, QED 0.8
Compound (SMILES): COc1cccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: QIDKEOUPLOOIRV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.58, ALogP 4.42, HBA 7, HBD 1, PSA 71.08, QED 0.42
Compound (SMILES): C/C(=N/Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-UNOMPAQXSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc3c(c2)OCCO3)n1
InChIKey: SLSZBZFKIKJGBE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.33, ALogP 1.92, HBA 5, HBD 2, PSA 94.65, QED 0.65
Compound (SMILES): COc1cc(NC(S)=Nc2cccnc2)cc(OC)c1
InChIKey: JSTOLLBVRXQYDF-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 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: RNKOMDFCDSZMCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.37, ALogP 2.52, HBA 6, HBD 1, PSA 77.11, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIKey: SLHLSAOQHYXDAQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93