lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: LRFCJJDHQVKUBF-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 420.49, ALogP 3.85, HBA 6, HBD 0, PSA 89.19, QED 0.5
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: QTMNGSXXKPRAJT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.46, ALogP 3.94, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIKey: QLQTYYJYZIXFON-FOWTUZBSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
InChIKey: RQDUQIMBIUFWJR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.39, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3nc(-c4cccc(C)c4)c(-c4cccc(C)c4)nc3c2)CC1
InChIKey: NRRCXVFYARJXRE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3763.72 nM (pChEMBL 5.423999786376953)
Descriptors: MW 493.66, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(O)c1
InChIKey: QSMSQDPZHFLUOL-VOTSOKGWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): Cc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: NJEHEIBYRBXDAQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.41, ALogP 3.08, HBA 7, HBD 1, PSA 98.99, QED 0.53
Compound (SMILES): CC(C)NC(=O)c1cc2c(s1)CCCC2
InChIKey: AFRQJOVCRXENOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.34, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Sc1nnc(Cc2cccc3ccccc23)o1
InChIKey: YLRFXLNGPBLJIH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 242.3, ALogP 3.1, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: FCEGNFFGBNSABZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.9, ALogP 2.99, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OC
InChIKey: SICOCZQUIBMLRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.88, ALogP 3.88, HBA 5, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O
InChIKey: MLQKUXASIFNNDK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 1.77, HBA 5, HBD 3, PSA 121.6, QED 0.66
Compound (SMILES): COc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: BVXULLUVJKJSDE-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 409.44, ALogP 3.13, HBA 6, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2NC(C)=O)s1
InChIKey: OKVRGQTUBLAZKQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 3.56, HBA 7, HBD 1, PSA 106.38, QED 0.6
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1N1CCCCC1
InChIKey: KYTYCBWJFSKUJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.57, ALogP 3.57, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1
InChIKey: QNEVORVZRNTZHW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.49, ALogP 2.55, HBA 6, HBD 0, PSA 60.23, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)c1
InChIKey: DDJGQQSLFPBJAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.55, ALogP 3.04, HBA 6, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N
InChIKey: JBJMSTRDPYODLV-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 376.48, ALogP 5.42, HBA 5, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1nc(O)c3sccc3n1)CC2
InChIKey: HPFZFSDZDXRULX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.44, ALogP 2.97, HBA 7, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): COC(=O)CC1(C(=O)OC)Oc2ccc(Br)cc2C(=O)N1c1ccc(Br)cc1Cl
InChIKey: ALBKAQNZPCQSQL-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 547.58, ALogP 4.34, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=C1\CCCN1CC(=N)S
InChIKey: MEMPWKDBMLRADF-CMDGGOBGSA-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 253.33, ALogP 1.33, HBA 5, HBD 2, PSA 77.18, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: LJVKRWDGFAYANQ-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 382.42, ALogP 5.45, HBA 3, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): CCCCOCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: ZLOCFWCZAXRPDU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.48, ALogP 3.18, HBA 8, HBD 1, PSA 101.49, QED 0.39
Compound (SMILES): CN=C(S)NNc1nncc2ccccc12
InChIKey: RQUUPLCXMLUJKQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.3, ALogP 1.46, HBA 4, HBD 3, PSA 62.2, QED 0.32
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21
InChIKey: LMWQLIRBBJECLS-OVCLIPMQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.36, ALogP 1.98, HBA 6, HBD 2, PSA 121.85, QED 0.5
Compound (SMILES): O=c1cc(N2CCC(Cc3ccccc3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: KQGLOYUMFACIJS-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.49, ALogP 3.5, HBA 4, HBD 1, PSA 58.1, QED 0.9
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1C
InChIKey: XKOMOXOMLWWMDO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.41, ALogP 3.75, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCOCC1
InChIKey: GFUFXWLTJNTOFQ-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 322.46, ALogP 1.99, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1C
InChIKey: VLDUYGPXLLGFSB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 2.79, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F
InChIKey: IMXRKKCDWWHDRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.42, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2c(C)[nH]c3cc(C)ccc23)CC1
InChIKey: SXTNCJSKOIFTIW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5473 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.49, ALogP 3.8, HBA 4, HBD 1, PSA 48.57, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1
InChIKey: DGMYEXAJIRZMAE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.99, ALogP 2.72, HBA 9, HBD 1, PSA 112.57, QED 0.42
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCN2CCCC2)c1
InChIKey: DUQJCJGDFXLIML-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.19, ALogP 1.49, HBA 5, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: JIVFLIDRQBSJPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: GRWLZQHDZLJPMI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.42, ALogP 2.42, HBA 7, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccccc3)C2)c1
InChIKey: BFWUHZWSBYKMMJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 2.5, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NC(C)C)o2)cc1
InChIKey: OFKFCMAIOFRHAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.29, ALogP 3.04, HBA 5, HBD 1, PSA 71.08, QED 0.91
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: UMOKPOPFCQQFBT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.9, ALogP 3.97, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
InChIKey: YMUSBZHQXYCJLW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 484.58, ALogP 4.99, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC
InChIKey: FLJMPWRZFAUOBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.54, ALogP 4.41, HBA 9, HBD 0, PSA 92.27, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: RFZXFRNIJVQHEC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.49, ALogP 3.66, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: CRSUXYCHOBWEKA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.51, ALogP 3.12, HBA 7, HBD 0, PSA 96.18, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1
InChIKey: NREZRVHTJNSYBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIKey: XHYKMAOYNZZGMU-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 375.43, ALogP 0.61, HBA 8, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2cccnc2)C1=S
InChIKey: XBWYZBGGJKWPNL-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.49, ALogP 2.44, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1
InChIKey: PYDJMPCSRXGSBB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.81, HBA 6, HBD 2, PSA 80.03, QED 0.67
Compound (SMILES): CC(C1CC1)N(Cc1ccccc1)C(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: WSVCHRPGKDEKFH-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 378.46, ALogP 5.92, HBA 1, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: WTUOQLDPMLZYGH-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 389.48, ALogP 4.76, HBA 5, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: HANQQPWMPODWNH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.46, ALogP 4.01, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)c1
InChIKey: LRLFFVDSXUGEAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.5, ALogP 2.64, HBA 4, HBD 2, PSA 71.8, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SSc2nc(C)cc(C)n2)n1
InChIKey: LCTFBIYMAQKHDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.41, ALogP 3.3, HBA 6, HBD 0, PSA 51.56, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: DLYCJGIWRXDLGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.61, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: XTKQPAZINZWJOW-TWGQIWQCSA-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 252.36, ALogP 2.13, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIKey: GULBYXPBXHDDPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CN(C)CCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: SFEJLZAOEZUDOA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.59, ALogP 3.94, HBA 6, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl
InChIKey: FIZWSDFJSFVALJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 542.77, ALogP 5.41, HBA 6, HBD 0, PSA 73.82, QED 0.34
Compound (SMILES): Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIKey: ULKFNJBNISYXTB-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 230.34, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Oc1c(C(c2cccs2)N2CCN(c3cccc(Cl)c3)CC2)sc2ncnn12
InChIKey: WWBUDDQBJBLCOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.97, ALogP 4.12, HBA 8, HBD 1, PSA 56.9, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1nnc(-c2ccccc2C)n1
InChIKey: FTXIRFFYBDXICA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5310 nM (pChEMBL 5.275000095367432)
Descriptors: MW 367.41, ALogP 2.65, HBA 7, HBD 1, PSA 102.76, QED 0.53
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIKey: KGJXMWPXXOROQJ-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 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): CN(C)C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LWHZPNRTHDMZNR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 284.18, ALogP 1.11, HBA 7, HBD 0, PSA 149.73, QED 0.59
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21
InChIKey: LSDJYKNINCJROA-QPEQYQDCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.87, ALogP 4.89, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CN(N)N=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: LXOYMCCVLIFXLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.24, ALogP -1.24, HBA 8, HBD 2, PSA 126.66, QED 0.39
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: UFHRQHSRIANHJQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.37, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1
InChIKey: BEYGANIWMHXXHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIKey: SHQIDGRNOSPLQF-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.36, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): COc1c(Cl)cc(C(=O)NN)cc1Cl
InChIKey: AILWISDLOFOZHA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.07, ALogP 1.61, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)nc2c2ccccc12
InChIKey: ILCFXOKVYROPRQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C
InChIKey: GIWNUPQCWAXXQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 4.95, HBA 5, HBD 1, PSA 71.78, QED 0.39
Compound (SMILES): CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1
InChIKey: OVIQCAOPMYPNSO-QXMHVHEDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.39, ALogP 3.85, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Br)o2)sc1C
InChIKey: SFDSGZBXPSAOLH-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.17, ALogP 3.37, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1
InChIKey: DJALHOOGNUAXQF-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 324.34, ALogP 3.51, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(C)cc1
InChIKey: MELBMOMKPQNPKC-ZHACJKMWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.43, ALogP 3.08, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: NSCGMOAHKPMXEL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.97, ALogP 4.1, HBA 7, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): Nn1c(S)nnc1-c1ccco1
InChIKey: XLYBWYJEEHPZMQ-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.21, ALogP 0.54, HBA 6, HBD 2, PSA 69.87, QED 0.5
Compound (SMILES): CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: WWQCMKCXSAQIMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 1.92, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1
InChIKey: XCDSOFQHFOYYDD-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 487.59, ALogP 3.36, HBA 9, HBD 1, PSA 125.26, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1
InChIKey: UKFLIYFPZSIIFD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59380 nM (pChEMBL 4.230000019073486)
Descriptors: MW 409.45, ALogP 4.45, HBA 5, HBD 2, PSA 80.2, QED 0.46
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: CAHLSKFPJSHJTO-RMKNXTFCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): CN1C(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N(C)C1=O
InChIKey: DUHFFCYDLWNYJY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.42, ALogP 3.14, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(OC)c1.O=C(O)C(=O)O
InChIKey: HYALCSYYKAWFPN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  84360 nM (pChEMBL 4.073999881744385)
Descriptors: MW 416.83, ALogP 4.45, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2coc3ccc(Br)cc3c2=O)C(=O)N1
InChIKey: FDATVVQAQIPPAG-OWOJBTEDSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.16, ALogP 1.86, HBA 5, HBD 2, PSA 105.48, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIKey: ASZRHXKUEMHBKN-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 434.55, ALogP 5.48, HBA 7, HBD 0, PSA 64.16, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(=N)c(C#N)c1C
InChIKey: SFLZXISGRGZPLW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.19, ALogP 3.02, HBA 6, HBD 1, PSA 91.76, QED 0.86
Compound (SMILES): COc1ccc(-c2csc(NC(C)=O)n2)cc1OC
InChIKey: JPXJNNWMFNBEHD-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 278.33, ALogP 2.79, HBA 5, HBD 1, PSA 60.45, QED 0.93