lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: RWSMJQOACDJBFB-VBKFSLOCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 461.59, ALogP 3.2, HBA 7, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
InChIKey: VKZYEAWPGSLJGW-ICEQRNEISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)sc1C
InChIKey: DMCUDHXYPZVQMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.56, ALogP 4.74, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)cc1
InChIKey: IDTZKRYMNORBJF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 5.19, HBA 5, HBD 2, PSA 81.15, QED 0.51
Compound (SMILES): Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZHFFAGMHGHXGMD-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 412.9, ALogP 6.1, HBA 4, HBD 1, PSA 72.24, QED 0.3
Compound (SMILES): CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1
InChIKey: TZQWNZXLDXSCDD-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 392.48, ALogP 3.85, HBA 6, HBD 0, PSA 68.09, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O
InChIKey: VEKZHNFRFTWUJE-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 286.72, ALogP 3.26, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CCC1CCC2(CC1)NN=C(S)NN2
InChIKey: YGDFYTXKTIMKDV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 214.34, ALogP 1.18, HBA 4, HBD 4, PSA 48.45, QED 0.5
Compound (SMILES): Oc1nc(COc2ccc(Br)cc2Cl)nc2ccccc12
InChIKey: YBKVNWXOXIOKFT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.61, ALogP 4.33, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)Cc2c(F)cccc2Cl)n1
InChIKey: WLXADDCBRNDQPF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.74, ALogP 3.43, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIKey: LMWFDNMZTICDIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.36, ALogP 1.49, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): COc1ccc(C2=CC(c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
InChIKey: GYSCDEYUAYFBOQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.9, ALogP 3.89, HBA 9, HBD 1, PSA 91.91, QED 0.49
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: KHJHWKRZUOKNDJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.43, ALogP 3.65, HBA 7, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: TZLRGFTYOCMVES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.73, ALogP 1.77, HBA 8, HBD 4, PSA 139.23, QED 0.47
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RZNOUJVZRGPNED-CXUHLZMHSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 597.9, ALogP 6.95, HBA 5, HBD 2, PSA 100.45, QED 0.17
Compound (SMILES): Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1
InChIKey: MZDTXKPSRGVGCR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 415.56, ALogP 3.66, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CCC(C)c1ccc(NC(=O)CSc2nncn2N)cc1
InChIKey: HSURGUOPLONCCS-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 305.41, ALogP 2.24, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): Clc1ccc(OCCn2cnc3ccccc32)cc1
InChIKey: WYJHITBILJDWSS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.74, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: CPSQFPYUCZHEQG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 329.36, ALogP 2.96, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COCCN(C(C)=O)c1nnc(-c2ccccn2)s1
InChIKey: VHKPWDRESDXUPW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.34, ALogP 1.6, HBA 6, HBD 0, PSA 68.21, QED 0.83
Compound (SMILES): Cc1cc(OC(F)F)ccc1N=C(S)NCCc1ccccc1
InChIKey: UXNAUVLONWWUOP-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 336.41, ALogP 4.35, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IJFCDDDFCAPVGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.19, ALogP 5.24, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1cccc(Oc2ccc(N)cc2)c1
InChIKey: GYVLOVTVJKXIGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1
InChIKey: ANUCTJVANGVDSY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.22, ALogP 3.29, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1
InChIKey: WTDAXWUPWALGAO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.59, ALogP 4.24, HBA 8, HBD 1, PSA 106.41, QED 0.31
Compound (SMILES): Cc1nnc(Nc2c3ccccc3nc3ccccc23)s1
InChIKey: GFEFCEBHDRVGDV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.37, ALogP 4.29, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: TZXRLKAIQUFSPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.46, ALogP 4.82, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): COc1cccc(CN2CCN(C3CCN(c4ccccc4C)CC3)CC2CCO)c1
InChIKey: GDIWPBQWHPQJDD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.6, ALogP 3.54, HBA 5, HBD 1, PSA 39.18, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: GHHCOWNHIDMODL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.25, ALogP 1.98, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): COc1cccc(/C=C(/CC(=O)Nc2ccc(N3CCOCC3)cc2)c2nc3ccccc3s2)c1
InChIKey: BBRZYKRLSUTSMP-FXBPSFAMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.61, ALogP 5.71, HBA 6, HBD 1, PSA 63.69, QED 0.36
Compound (SMILES): Cc1ccc(SCc2c(-c3ccccc3)nn(C)c2Cl)cc1
InChIKey: WALRMGPWMJPYTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.87, ALogP 5.34, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1cccs1
InChIKey: KDYKGPCSYWBBHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 248.26, ALogP 2.7, HBA 5, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): Cc1noc(C)c1C1(O)CCCCCCCCCCC1
InChIKey: JGANGVZIRBLRKW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.42, ALogP 4.78, HBA 3, HBD 1, PSA 46.26, QED 0.8
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1nc2ccccc2s1
InChIKey: DSMYITFCDPDLFK-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 51395 nM (pChEMBL 4.289999961853027)
Descriptors: MW 336.38, ALogP 2.64, HBA 6, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): COc1c(Cl)cccc1-c1cn2ccccc2n1
InChIKey: BDLLDQBFNYGYTQ-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 258.71, ALogP 3.66, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1
InChIKey: ORSGVTVQFYTSLT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)C)on2)cc1OC
InChIKey: PCBJFPIUDSDTDR-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 290.32, ALogP 3.07, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(=O)NC1CC1
InChIKey: MIGGOFLEKUCCSV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.26, ALogP 0.67, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cc1
InChIKey: UEAMJCFZTDEOAL-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 291.35, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1
InChIKey: FFMKIQOVUJJMQC-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 403.49, ALogP 3.3, HBA 8, HBD 3, PSA 109.15, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIKey: IHHWKTAFFXOFHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1cccc(C)c1OCC(O)CN1CCN(c2ccccc2)CC1.Cl
InChIKey: ONCJBCLINWFLQP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.47, ALogP 2.87, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc(-c3nc4c(c(=O)[nH]c(=O)n4Cc4ccccc4)n3C)o2)c([N+](=O)[O-])c1
InChIKey: JHHOZAPQRNTYKG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.45, ALogP 3.32, HBA 9, HBD 1, PSA 138.19, QED 0.29
Compound (SMILES): CC(C)CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nccnc2c1=O
InChIKey: KIGFJUJYZUHPKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.47, ALogP 3.98, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2cc[nH]c2c1
InChIKey: IJFGUIKQFFJPDS-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 337.4, ALogP 3.31, HBA 3, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)NCC3CCCO3)c(=O)oc12
InChIKey: XMAQQXKECYXMLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.31, ALogP 1.71, HBA 5, HBD 1, PSA 77.77, QED 0.87
Compound (SMILES): Cc1ccccc1N=C(S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: HNYLELVFGLFRPB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.93, ALogP 5.66, HBA 2, HBD 1, PSA 28.49, QED 0.35
Compound (SMILES): COC(C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1
InChIKey: QNTSATFTWSSLNK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 4.97, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: XBXVUKKKEYEPTR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(-c3ccccc3)c2c1=O
InChIKey: ZAUFRANFDGHGGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 557.7, ALogP 5.15, HBA 9, HBD 1, PSA 90.92, QED 0.16
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc2c3ccccc3nc-2c(O)n1C
InChIKey: FPOSQCUJYPDCLB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.51, ALogP 3.66, HBA 6, HBD 1, PSA 71.25, QED 0.55
Compound (SMILES): CCCn1c(S)nc2cc(Cl)ccc21
InChIKey: URCLVBKQZRCBBS-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 226.73, ALogP 3.39, HBA 3, HBD 1, PSA 17.82, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: YHSUUTHNDLMROK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.3, ALogP 2.1, HBA 7, HBD 2, PSA 128, QED 0.47
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCN=C(S)NCCCN3CCOCC3)nc2c1
InChIKey: LCIWKSUKWJOVSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.59, ALogP 2.73, HBA 6, HBD 3, PSA 85.57, QED 0.26
Compound (SMILES): CCOc1ncccc1C(=O)Oc1ccc2c(c1)OCO2
InChIKey: CRKMYLFKKSJEED-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 287.27, ALogP 2.43, HBA 6, HBD 0, PSA 66.88, QED 0.64
Compound (SMILES): c1ccc(OCc2nnc3sc(-c4ccco4)nn23)cc1
InChIKey: CLXVKOAPAWIIOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.33, ALogP 3.02, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCCCCC(=O)N(O)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: HPSIGLZQAMAXHS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 304.35, ALogP 2.12, HBA 4, HBD 1, PSA 77.92, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: IOSDOFGJEOWJHD-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 437.5, ALogP 4.28, HBA 6, HBD 0, PSA 66.12, QED 0.39
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: AIIDFWVDDLHSJP-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 373.41, ALogP 4.51, HBA 6, HBD 0, PSA 78.11, QED 0.48
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: CJOKZQXLSSIEPY-GOBGXLLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.37, ALogP 3.63, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: ZNHFZYGVRLDECM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.54, ALogP -0.07, HBA 7, HBD 0, PSA 111.02, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2ccc(F)cc2)cc1
InChIKey: UEDOGNIKVRLCCR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.49, ALogP 3.02, HBA 4, HBD 2, PSA 98.49, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIKey: DMGGJCYYAQOUKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.33, ALogP 3.47, HBA 6, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3c(Cl)cccc3Cl)CC2)cc1
InChIKey: IRLBFVHLOFSMIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.38, ALogP 4.08, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C2(C)CC2(Br)Br)no1
InChIKey: HRYSYTYWGWSWAU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.08, ALogP 3.81, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1
InChIKey: GGNVUUYFBLWSNA-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 324.42, ALogP 4.94, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: UWXNMXLWNGPUNJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.62, ALogP 2.31, HBA 10, HBD 1, PSA 92.05, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c2oc3ccccc3c2n1
InChIKey: ZDXUUJBEVOTKDG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.88, HBA 6, HBD 1, PSA 74.08, QED 0.5
Compound (SMILES): COc1cc(C)ccc1OCCOCCOc1ccccc1Br
InChIKey: AOIRNESTQRYEMD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.27, ALogP 4.24, HBA 4, HBD 0, PSA 36.92, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: MYYIHYITRHWMGQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.2, ALogP 5.56, HBA 3, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1
InChIKey: NIYBMSWMICOLTC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3460 nM (pChEMBL 5.460999965667725)
Descriptors: MW 467.48, ALogP 2.58, HBA 9, HBD 0, PSA 120.04, QED 0.4
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O
InChIKey: UQCLCESEXBRIHE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 10675 nM (pChEMBL 4.96999979019165)
Descriptors: MW 386.89, ALogP 5.18, HBA 5, HBD 1, PSA 73.98, QED 0.61
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: AERKCVDBSGMNBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.42, ALogP 3.79, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C#N)cc1
InChIKey: ODUYEPKIKZYBIY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.44, ALogP 3.29, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1
InChIKey: PAWJOLDYSVNDLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)cc1
InChIKey: ZUQKGWCJJZWYHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.93, ALogP 5.47, HBA 5, HBD 0, PSA 61.19, QED 0.39
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)[nH]n1
InChIKey: SFBMMSWLODLMIY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.49, ALogP 4.08, HBA 4, HBD 2, PSA 82.6, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2sc(NC(=O)c3cc4ccccc4o3)nc2c1
InChIKey: PTKRMLRYPYBRGX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.43, ALogP 3.7, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: PWTYGDOFAUBOTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.52, ALogP 2.39, HBA 7, HBD 3, PSA 123.41, QED 0.62
Compound (SMILES): CNC.Cc1cccn2c(NCC3CCCO3)c(C(C)C)nc12.Cl
InChIKey: WBNYNUPAMVWXDS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.47
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: VQQFAUPTYQPPHA-BQYQJAHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.27, ALogP 1.2, HBA 7, HBD 1, PSA 124.84, QED 0.35
Compound (SMILES): Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1
InChIKey: STVSGAKJQYFIFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.42, ALogP 3.61, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)CC1
InChIKey: AKCKQDKLLNEBCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.55, ALogP 2.87, HBA 5, HBD 0, PSA 79.39, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cccc(OC)c2)c1N
InChIKey: GKKJCLSEGCQGOQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: VKMMTBYBFYYBEZ-RMKNXTFCSA-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 381.55, ALogP 4.11, HBA 3, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1
InChIKey: ZVPXBBNANIZFJR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.4, ALogP 3.84, HBA 6, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): CCN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: LHYCJLHQBCUQPC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.17, QED 0.72
Compound (SMILES): COc1ccc2c3ncn(Cc4ccco4)c(O)c-3nc2c1
InChIKey: CVQMWBRFTSAKIL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 2.89, HBA 6, HBD 1, PSA 73.31, QED 0.63
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(CC(=O)c3ccccc3)c2nc1=O
InChIKey: DQCRKVAFTIHTFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.37, ALogP 1.94, HBA 7, HBD 1, PSA 106.56, QED 0.52
Compound (SMILES): N#CC(C(S)=Nc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: MADDIHBERRLZRF-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 292.37, ALogP 3.83, HBA 3, HBD 2, PSA 64.83, QED 0.44