lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2nc(SCc3ccccc3)ncc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: ALZFOIACKVOXID-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.86, ALogP 3.41, HBA 6, HBD 1, PSA 80.64, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(Cl)c1O
InChIKey: UPIRBAVLOCIMFU-SDQBBNPISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.74, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-]
InChIKey: SMERDLABVRNKGX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 25564.68 nM (pChEMBL 4.590000152587891)
Descriptors: MW 300.29, ALogP 1.71, HBA 4, HBD 0, PSA 58.17, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1sc(N)c(C(=O)OC(C)C)c1C
InChIKey: DTTKSMRPORHRTD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 298.41, ALogP 2.69, HBA 5, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: PFSMHAKCRAKQKN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6897 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.77, ALogP 4.74, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: CCOPWNUUIGRDLJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.01, ALogP 3.38, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccccc1
InChIKey: GUTDAFSEGCDHHH-RIYZIHGNSA-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 396.32, ALogP 5.1, HBA 4, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cccnc32)cc1
InChIKey: XJYNXNJYHIUZAN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 253.26, ALogP 2.18, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccc(C(C)C)cc3)no2)CC1
InChIKey: DARLJMZBAXNJRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.58, ALogP 4.31, HBA 7, HBD 0, PSA 71.7, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1
InChIKey: XSADZCAPQDPLDI-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 361.43, ALogP 5.11, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MIGQJIBZZMTFEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.9, ALogP 4.99, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1
InChIKey: OWJZCJOLZDPJTC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.52, ALogP 3.67, HBA 8, HBD 1, PSA 119.29, QED 0.41
Compound (SMILES): COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2
InChIKey: DXGVXPRQBVQIDT-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 303.34, ALogP 2.07, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1
InChIKey: HFBAZVOWYGMCPD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 457.55, ALogP 2.44, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C#CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC
InChIKey: CGGTYHFBIIVACQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.47, ALogP 3.84, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2cn3ccccc3n2)cc1[N+](=O)[O-]
InChIKey: CAMTZVIHNVNLPM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.31, ALogP 3.7, HBA 5, HBD 0, PSA 69.67, QED 0.53
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2nc1O)CC1CCCO1
InChIKey: QCSSKBPCOAYSPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.58, ALogP 4.32, HBA 9, HBD 1, PSA 102.33, QED 0.38
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1
InChIKey: ITPWAQDXFKEHQU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.92, ALogP 4.49, HBA 7, HBD 2, PSA 86, QED 0.54
Compound (SMILES): COc1c(S(=O)(=O)n2nc(C)cc2C)ccc(Cl)c1Cl
InChIKey: BRYHAXHMHHUIFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.21, ALogP 3.05, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): Cc1cc(C(=O)NCc2cccs2)c(C)o1
InChIKey: PCHWWXUEJZRTFJ-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 235.31, ALogP 2.89, HBA 3, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccs1)CC2
InChIKey: NWCSGEUAGRRBRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 2.51, HBA 5, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(O)n2)c1
InChIKey: FOTRFFOWPCBTAL-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 429.53, ALogP 3.43, HBA 8, HBD 4, PSA 130.23, QED 0.35
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: HNWKDCGJMZORAO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 2.3, HBA 3, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(C(=O)C1=O)C2(C)C
InChIKey: MXHSZFFTAFNBDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.38, ALogP 2, HBA 5, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1
InChIKey: BFDLFMMSFFSOCV-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 425.99, ALogP 4.09, HBA 8, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C1C(CSCc2ccccc2)NC(=S)N1c1ccccc1
InChIKey: MPMLLWASCBZFQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.46, ALogP 3.21, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)OCCCNC(=O)c1ccccc1Oc1ccccc1
InChIKey: VUXSQHOUGNIUCE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.4, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIKey: HTTBCOXZSBUKDB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.57, ALogP 5.47, HBA 6, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): O=C(O)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: CBEFMGJHEKAMNI-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 224.22, ALogP 2.6, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1
InChIKey: GCAIHYMXLHPWPZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.38, ALogP 3.53, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIKey: XFFDXOSLIDKXHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.51, ALogP 2.16, HBA 6, HBD 1, PSA 78.43, QED 0.79
Compound (SMILES): Cc1oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: GQZKGYOUCNWEFN-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.52, ALogP 5.13, HBA 8, HBD 1, PSA 137.98, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(Nc2ccccc2)P(=O)(N2CCOCC2)N2CCOCC2)cc1
InChIKey: TWGICIFWGQZXJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.46, ALogP 3.25, HBA 7, HBD 2, PSA 121.57, QED 0.2
Compound (SMILES): CC/C=C1/OC(=O)c2ccccc21
InChIKey: NGSZDVVHIGAMOJ-BJMVGYQFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.2, ALogP 2.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cl.Clc1ccccc1C(c1nnnn1Cc1ccco1)N1CCN(Cc2ccco2)CC1
InChIKey: PXUSSZJBUCYPKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.92, ALogP 3.47, HBA 8, HBD 0, PSA 76.36, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)/C=C/c1ccc(Br)o1
InChIKey: UBARDIARPKNQNY-VQHVLOKHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.19, ALogP 3.38, HBA 3, HBD 1, PSA 51.47, QED 0.85
Compound (SMILES): N#Cc1c(NC(=O)C2CCCO2)sc2c1CCCCC2
InChIKey: RQVDZGHFHUOFIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.39, ALogP 3.01, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2C)c(O)c1
InChIKey: RSTMPUDLQGLADR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 283.33, ALogP 2.9, HBA 5, HBD 2, PSA 59.31, QED 0.77
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: MKQNDVGQKOTNII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.53, ALogP 5.01, HBA 6, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): CC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)(F)F)C1
InChIKey: MAEHOQZRTQHSGN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.34, ALogP 3.34, HBA 4, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3cc(C)ccc3C)CC2)cc1
InChIKey: DMWUHECJQADMOM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.51, ALogP 4.05, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCN(C(S)=NCCc3ccccc3)CC2)c(Cl)c1
InChIKey: PQLCXUPBVIKFFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.94, ALogP 4.13, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(O)c2c1
InChIKey: MOBNCKURXDGQCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.15, ALogP 1.24, HBA 5, HBD 1, PSA 89.15, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1
InChIKey: YFWZQSPTWNGTFN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.15, ALogP 3.27, HBA 3, HBD 1, PSA 62.7, QED 0.88
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: HSPGYIKWZFETSN-NRFANRHFSA-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 417.51, ALogP 3.53, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCC(C)C3)nc12
InChIKey: UVDRYNBWQFEFOL-LDADJPATSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.5, ALogP 3.06, HBA 7, HBD 1, PSA 103.64, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1
InChIKey: WCGADEHBKWFWCA-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 330.43, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nccs1
InChIKey: QVJLITJPCCIDHA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 280.37, ALogP 3.13, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1
InChIKey: CHDAGBHZYVVCSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.39, ALogP 2.05, HBA 6, HBD 1, PSA 84.31, QED 0.94
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2Cl)N1N=C1CCCCCC1
InChIKey: XDLSZDRHOMMHOA-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 367.88, ALogP 5.62, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CCOJFDRSZSSKOG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 3.09, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): CN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)C1CCCCC1
InChIKey: WACWFXZNMXPUDX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.38, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.83
Compound (SMILES): Cc1ccc2c3ncn(CCCN4CCOCC4)c(O)c-3nc2c1
InChIKey: NHMHELXCNZONIH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 2.27, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): Fc1ccc(OCc2nc(-c3ccc(Br)o3)no2)c(F)c1
InChIKey: XZYCMAHOMGSHMC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.11, ALogP 3.95, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: XGJCCDDANIQYMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1
InChIKey: IXVNMHKBGZUMBO-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 500.65, ALogP 3.27, HBA 9, HBD 1, PSA 102.24, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)O)c1)c1ccc(F)cc1
InChIKey: XUTVLWLYMOEYKC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.95, ALogP 4.63, HBA 5, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCCc1ccccn1
InChIKey: NCLDFNVYLURUFP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.09, HBA 5, HBD 1, PSA 80.91, QED 0.48
Compound (SMILES): Cc1cc(C)c(Cn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1
InChIKey: BFVSKCAMYRYKSO-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 427.52, ALogP 5.67, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIKey: LBUKFJGZMLVTDM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.73, ALogP 2.95, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1cccc(C2C=C(c3cccs3)Nc3ncnn32)c1OC
InChIKey: KKTLHZSBIGPDDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.41, HBA 7, HBD 1, PSA 61.2, QED 0.79
Compound (SMILES): N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIKey: YUWFIDIIQWBREK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.44, ALogP 2.67, HBA 6, HBD 0, PSA 72.94, QED 0.62
Compound (SMILES): CC(CCc1sccc1N=Nc1c(O)ccc2ccccc12)CC(=O)O
InChIKey: ASVAWSJZAJVHOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.46, ALogP 6.07, HBA 5, HBD 2, PSA 82.25, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc(OC)c1OC
InChIKey: JXWKAEUMXULYPL-DHZHZOJOSA-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 487.5, ALogP 6.57, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: MSQWLAMIUWJTDL-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 403.46, ALogP 3.91, HBA 6, HBD 0, PSA 75.45, QED 0.62
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3ncc(C(=O)O)c(O)c3c2)CC1
InChIKey: GSFUWHFVLBIOAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.38, ALogP 0.57, HBA 6, HBD 2, PSA 111.04, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: TXLFLALWFWQSOZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.49, ALogP 3.12, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1
InChIKey: RLJSEXHGCHDXPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.59, ALogP 2.22, HBA 7, HBD 0, PSA 105.99, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccccc2)nc1
InChIKey: DPOYSZDFYVXWFW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.24, ALogP 2.6, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: JWCXGNHQCOYDPF-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 281.36, ALogP 3.35, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cn1
InChIKey: DQFMJNQKUOADQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.14, ALogP 2.77, HBA 5, HBD 1, PSA 94.36, QED 0.66
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cc(C)cc(C)c1
InChIKey: VZTRDVIZZFWIHU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.41, ALogP 4.09, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): O=C1C=CC(=O)C(Cl)=C1
InChIKey: WOGWYSWDBYCVDY-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 142.54, ALogP 0.82, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)n3ncnc3N2)c1
InChIKey: PXDBNEQWOSGLRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): CCc1c(C)nc2cc(-c3cccs3)nn2c1O
InChIKey: PJPNMOUVUPBKGD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.33, ALogP 3.03, HBA 5, HBD 1, PSA 50.42, QED 0.77
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1C
InChIKey: LAPSICMFUIXQHS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 294.38, ALogP 2.67, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(=O)c1ccc(O)c(CN(C2CCCCC2)C2CCCCC2)c1O
InChIKey: NGJJEZVCTSGDRK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.48, ALogP 4.77, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncccn2)CC1
InChIKey: WJAQMHVKRHWMJF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP -0.44, HBA 5, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: FWCOUCFKOQCGKK-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 383.41, ALogP 2.53, HBA 6, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: FKNJTNCWRDAWHQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 567.65, ALogP 5.84, HBA 6, HBD 1, PSA 103.26, QED 0.21
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(OC)c1OC
InChIKey: VHJNLUZERSHLPD-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 277.35, ALogP 2.44, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1
InChIKey: JOCRXPVFCBTFNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.92, ALogP 5.27, HBA 5, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): CCn1cc(C2=NC(C)(C)CO2)c2ccccc21
InChIKey: QDQQDIWKULEZOK-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 242.32, ALogP 3.22, HBA 3, HBD 0, PSA 26.52, QED 0.79
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1
InChIKey: OCFSTTNVQZXIED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.53, ALogP 3.23, HBA 9, HBD 1, PSA 79.96, QED 0.66
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC
InChIKey: MFMVJLZRFANDCA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 21630 nM (pChEMBL 4.670000076293945)
Descriptors: MW 368.39, ALogP 2.76, HBA 7, HBD 1, PSA 87.5, QED 0.72
Compound (SMILES): Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCCO)c12
InChIKey: HGKNOHQQAUHBKS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.43, ALogP 3.09, HBA 5, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): CCC(CC)=NNc1cccc([N+](=O)[O-])c1
InChIKey: IHRLDZIGXSAZGO-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 221.26, ALogP 3.18, HBA 4, HBD 1, PSA 67.53, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CCl)n1
InChIKey: XUKNUJFKXDHIKN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccccc1
InChIKey: DXQNMBKWJDBULV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.31, ALogP 3.17, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1
InChIKey: BLDIGKDTIQNPDL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.34, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: FVDPJHNAYFMZPH-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 441.35, ALogP 4.25, HBA 4, HBD 1, PSA 79.62, QED 0.75