lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1NCc1ccc(O)c2ncccc12
InChIKey: MGGAFSYXLMNOHY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5646 nM (pChEMBL 5.25)
Descriptors: MW 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIKey: NBABXPOMTZGRIX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.35, ALogP 3.08, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GZMZBRODMYXZII-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 4.27, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: KUELMQAVLKNHFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-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 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-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 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12
InChIKey: NLWBFTBOPUZRIV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIKey: OKZCTBBXICGXRB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 406.31, ALogP 3.78, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-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 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  461 nM (pChEMBL 6.335999965667725)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Oc1cccc(C(Nc2nccs2)c2ccc3cccnc3c2O)c1
InChIKey: UUVFMWBOSPFVIZ-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 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.42, ALogP 4.3, HBA 6, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-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 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: JFKFQMKJUPIWAU-FYJGNVAPSA-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 369.38, ALogP 4.2, HBA 6, HBD 0, PSA 90.26, QED 0.45
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): Cc1cccnc1NCc1ccc(O)c2ncccc12
InChIKey: MGGAFSYXLMNOHY-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 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 = 40060 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6595 nM (pChEMBL 5.179999828338623)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-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  32400 nM (pChEMBL 4.488999843597412)
Descriptors: MW 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 29430 nM (pChEMBL 4.53000020980835)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  808 nM (pChEMBL 6.0929999351501465)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Oc1cccc(C(Nc2nccs2)c2ccc3cccnc3c2O)c1
InChIKey: UUVFMWBOSPFVIZ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 11404 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.42, ALogP 4.3, HBA 6, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-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 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: JFKFQMKJUPIWAU-FYJGNVAPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 369.38, ALogP 4.2, HBA 6, HBD 0, PSA 90.26, QED 0.45
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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  81646 nM (pChEMBL 4.0879998207092285)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Beta amyloid ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-UHFFFAOYSA-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 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: JFKFQMKJUPIWAU-FYJGNVAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.38, ALogP 4.2, HBA 6, HBD 0, PSA 90.26, QED 0.45
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10409 nM (pChEMBL 4.980000019073486)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4024 nM (pChEMBL 5.389999866485596)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-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 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 8029 nM (pChEMBL 5.090000152587891)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: JFKFQMKJUPIWAU-FYJGNVAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 17981 nM (pChEMBL 4.75)
Descriptors: MW 369.38, ALogP 4.2, HBA 6, HBD 0, PSA 90.26, QED 0.45
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4433.85 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15233 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 44079 nM (pChEMBL 4.360000133514404)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4024 nM (pChEMBL 5.389999866485596)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-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 = 53130 nM (pChEMBL 4.28000020980835)
Descriptors: MW 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75