lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VIZLECKXMJJKII-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 481.6, ALogP 1.75, HBA 6, HBD 1, PSA 113.09, QED 0.55
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: ZSZNIKJSNBBBEG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  11682 nM (pChEMBL 4.932000160217285)
Descriptors: MW 463.94, ALogP 6.17, HBA 4, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): CCOC(=O)SC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1
InChIKey: WNEGJFXAROHZJG-XFXZXTDPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 3.61, HBA 7, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CCOC(=O)Cn1nc(NC(=O)c2ccc3c(c2)OCO3)cc1C
InChIKey: QFAWQXIIDNEVDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.33, ALogP 1.74, HBA 7, HBD 1, PSA 91.68, QED 0.84
Compound (SMILES): CCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: IYRLNGUTGFBCPG-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.42, ALogP 3.33, HBA 6, HBD 2, PSA 97.11, QED 0.63
Compound (SMILES): CC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O
InChIKey: AGIMVAVIQFNDSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.31, ALogP 4.4, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: AWCFKRJSLGKRNA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.44, ALogP 3.46, HBA 5, HBD 3, PSA 113.96, QED 0.65
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1
InChIKey: COIOSSMKSSHSIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 2.92, HBA 8, HBD 1, PSA 87.38, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIKey: SDJJTTZLKBYYDT-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 375.45, ALogP 4.85, HBA 6, HBD 0, PSA 60.92, QED 0.26
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccnc2)no1
InChIKey: DPDDARBOGDKAPW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.32, ALogP 2.75, HBA 7, HBD 1, PSA 109.67, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(OCc2nnc3c4ccccc4c(C)nn23)cc1
InChIKey: XTZUBAIOXBRLFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.48, ALogP 4.43, HBA 7, HBD 1, PSA 90.64, QED 0.42
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)n1.Cl
InChIKey: GJBSVKCQIIUMBB-JUIMIEMKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 911.08, ALogP -1.26, HBA 21, HBD 5, PSA 296.48, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1
InChIKey: VAZORWJPDVEPEX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.55, ALogP 3.51, HBA 6, HBD 0, PSA 79.29, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: JDOQSIRVDPZIEN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.53, ALogP 3.72, HBA 7, HBD 0, PSA 109.54, QED 0.32
Compound (SMILES): O=C(CSc1ccncc1)N1c2ccccc2Sc2ccccc21
InChIKey: NFTZNWCDIGAZQO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 83591 nM (pChEMBL 4.079999923706055)
Descriptors: MW 350.47, ALogP 5, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: CGAHPFCTXOXDBU-VFNWGFHPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.43, ALogP 2.99, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1C1CCCCC1
InChIKey: HMZGZVCPHQMBIF-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.48, ALogP 4.1, HBA 4, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): CCCCC1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: BFTHDQJBOPXMFA-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 259.39, ALogP 4.62, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cn1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)c2ccccc21
InChIKey: MNKCRVFCVZMIMS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.45, ALogP 3.97, HBA 4, HBD 2, PSA 46.06, QED 0.71
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIKey: IWCNGSLXDYOUAQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 420.42, ALogP 3.48, HBA 7, HBD 2, PSA 113.1, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1
InChIKey: MEPFEHPXYAZWEU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.51, ALogP 3.58, HBA 8, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(Nc2ccccn2)c2ccccc2)c1C
InChIKey: GFNFWIFDCQRLCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 5.81, HBA 5, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)c1
InChIKey: BYILEPUIXCEKEQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.4, ALogP 4.17, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1cc(COc2c(F)cccc2F)on1
InChIKey: ZFEMJXCMKOJBLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.38, ALogP 3.58, HBA 5, HBD 1, PSA 73.59, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: BDRQGELSYCMCHD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.48, ALogP 5.45, HBA 5, HBD 1, PSA 65.6, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: VQWJEKXDIGIDCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.55, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: DDWPSLXNOKZJCE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.64, ALogP 5.95, HBA 6, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)sc(=O)c2cc1OC
InChIKey: KTABESZSOYKGKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.38, ALogP 2.93, HBA 6, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: YAHCMMCCDJFJNC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CC[N@+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: WPUKUEMZZRVAKZ-NFBKMPQASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 354.47, ALogP 3.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: UFRKKCFNXOBQPF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.52, ALogP 3.95, HBA 5, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1
InChIKey: VXPSMJGNEPCVNL-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 477.54, ALogP 1.82, HBA 7, HBD 1, PSA 114.48, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: YYSAPDILEXTTTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 3.04, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1
InChIKey: OQFOOVMKJDLAEN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.39, ALogP 2.75, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIKey: YPIIMWUROQUFST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.42, ALogP 1.35, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C(O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIKey: UDHSFHYANTUMDK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.71, ALogP 3.83, HBA 5, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1OC
InChIKey: HKESFFZXRSBXBB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 496.61, ALogP 3.89, HBA 8, HBD 0, PSA 84.86, QED 0.4
Compound (SMILES): O=C1CCCC2=C1C1(CCOCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: KARMRUJDIRJHPL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 8405.7 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.39, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.82
Compound (SMILES): CC(=O)NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: ARPUBVQDXLSATJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 100673 nM (pChEMBL 4)
Descriptors: MW 512.91, ALogP 3.88, HBA 4, HBD 3, PSA 69.29, QED 0.31
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIKey: MUHBBHLZPHKTTR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.44, ALogP -1.47, HBA 9, HBD 4, PSA 175.3, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)CC1
InChIKey: IEHTXMABQRUMBF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.02, ALogP 3.69, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)CC1
InChIKey: RMZVLXQPQCGFDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.25, ALogP 3.55, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): O=C(Cc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1
InChIKey: KBLGMEAYKKOZNE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.33, ALogP 3.34, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: OXADWIWBQNXZSM-FNORWQNLSA-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 267.28, ALogP 2.89, HBA 4, HBD 1, PSA 61.55, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C(=O)N1CCCCC1
InChIKey: OBXVSBYUBCOKIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.87, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(C(=O)OCC2CCCC2)CC1
InChIKey: RFPXAPGVFRTTHX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.47, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Nc1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
InChIKey: MVUKTFATUDJIGP-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.5, ALogP 2.48, HBA 8, HBD 2, PSA 88.55, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: BIIBGRNIJRHMRB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 454.55, ALogP 4.01, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O
InChIKey: KEPORVKAWQLHNP-DLFSPHOZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 659.87, ALogP 4.48, HBA 5, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC
InChIKey: OUUZFLSIDLGBDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.41, ALogP 2.77, HBA 7, HBD 1, PSA 103.8, QED 0.87
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3sc(C)c(C)c23)o1
InChIKey: KACYIDRIFUHBGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 4.29, HBA 7, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc(C)cc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: UCXMCUPAPSEUKY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3480.8 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.52, ALogP 6.11, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): CN1c2ccccc2Sc2cc(Br)ccc21
InChIKey: JRCGDSYBAVUGFS-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Dose response (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.2, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COCCN=C(S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: ZALWHJRJBOFHFH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.48, ALogP 2.72, HBA 5, HBD 2, PSA 58.98, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: QNHIKZJBELHJKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.55, ALogP 4.73, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1CC1CCCO1
InChIKey: UFBURENMJGPPNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.5, ALogP 3.91, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): COc1ccccc1N1CC(C(=O)Nc2ccc3c(c2)OCO3)CC1=O
InChIKey: XVCFOQQECYGFEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.36, ALogP 2.42, HBA 5, HBD 1, PSA 77.1, QED 0.91
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)C1CC
InChIKey: CGODRXIAMRMNDK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 1.5, HBA 5, HBD 0, PSA 80.06, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNC(c1ccccc1)c1ccccc1
InChIKey: DZYREVOWAYBPOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.88, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: TUEICSRHMDIWAB-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 = 16944 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.24, ALogP 2.13, HBA 7, HBD 1, PSA 135.69, QED 0.52
Compound (SMILES): CC1CCCN(CCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O
InChIKey: LPPQZAATPCQUND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.7, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1
InChIKey: UWUZVOUJVRYWTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.54, ALogP 4.34, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CCC1CCC2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1
InChIKey: IOFPKNOWAZVTNF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 21114.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 364.45, ALogP 4.15, HBA 6, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): Cc1cscc1-c1ccc(C(=O)Nc2c(C)cccc2C)o1
InChIKey: FKENMOWHEIWXNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 311.41, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1
InChIKey: QCXDYMOOTFTKRO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.29, ALogP 3.29, HBA 4, HBD 1, PSA 64.94, QED 0.71
Compound (SMILES): CC(C)CN(CC(C)C)CC(O)COc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: HCOFJEKFJVYIKF-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 324.42, ALogP 2.95, HBA 5, HBD 1, PSA 75.84, QED 0.53
Compound (SMILES): CCc1ccc(N(C(=O)c2ccoc2C)C(C(=O)NC2CCCC2)c2ccc(OC)cc2)cc1
InChIKey: IZAHCQNYZNJCCX-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 460.57, ALogP 5.61, HBA 4, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): Cl.OCCCCNCc1ccc(OCc2ccccc2)cc1
InChIKey: UZQMWZBFJCBFSL-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 285.39, ALogP 3.13, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CC(c1nccs1)N(C)c1nc2nonc2nc1N(C)C
InChIKey: WHLVLPASFFNAHS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.37, ALogP 1.73, HBA 9, HBD 0, PSA 84.07, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N
InChIKey: DAEYXUPGJKYJQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 2, PSA 86.18, QED 0.51
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cccc(C)n4)sc3n2)cc1
InChIKey: FOTRWRRWJIZJRZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.46, ALogP 4.34, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HUSQOJGLUBKESM-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 357.48, ALogP 2.24, HBA 6, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C[C@H](NC(=O)CNC(=O)CCc2ccccc2)C(N)=O)cc1
InChIKey: PDKLJHHOLBIUAW-XEGCMXMBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.63, ALogP -0.13, HBA 7, HBD 5, PSA 185.79, QED 0.23
Compound (SMILES): CN(C)c1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1
InChIKey: GSKRIWINHRKBII-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 314.39, ALogP 4.55, HBA 3, HBD 0, PSA 25.24, QED 0.54
Compound (SMILES): NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: NPIALVZPLGKNEF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 18320.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.12, ALogP 4.51, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
InChIKey: WETZRMDJVYBBJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.5, ALogP 4.67, HBA 6, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(C)c(C)c2c1=O
InChIKey: HWQABGLXGQPTQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 1.22, HBA 11, HBD 1, PSA 121.98, QED 0.26
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1
InChIKey: WLIQHIXECLOUBR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.56, ALogP 4.25, HBA 7, HBD 3, PSA 105.82, QED 0.5
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc(O)c2ccccc2n1
InChIKey: TZZCJIHEEQSBBZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 381.5, ALogP 4.25, HBA 5, HBD 1, PSA 66.32, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(Cl)c(-c3ccc(OC)c(OC)c3)n(-c3ccccc3)c2=O)cc1
InChIKey: AQTFDTWCEUAWPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.95, ALogP 5.19, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)C2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: UFGXHAYLSMZGGX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.6, ALogP 5.11, HBA 6, HBD 0, PSA 63.16, QED 0.43
Compound (SMILES): COc1cc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIKey: SVJDPKHKPBVJIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.45, ALogP 4.2, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)n1
InChIKey: RRSBAVDVIKGERH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.49, ALogP 1.8, HBA 12, HBD 1, PSA 130.35, QED 0.42
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: RXWSBEZXYDCIMM-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 426.82, ALogP 3.99, HBA 7, HBD 0, PSA 111.07, QED 0.43
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIKey: YOUVSYQBNNLMQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.53, ALogP 3.75, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): CCc1cccc(OCC(O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: MAKSUMATINUOPC-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 427.51, ALogP 1.42, HBA 8, HBD 2, PSA 105.38, QED 0.59
Compound (SMILES): O=C(COC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GOGFDXYBLHPOBR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.39, ALogP 3.77, HBA 6, HBD 2, PSA 113.93, QED 0.4
Compound (SMILES): C=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JHLJOENKEYOJLF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.47, ALogP 4.73, HBA 4, HBD 0, PSA 48, QED 0.33