lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
InChIKey: VSSSHNJONFTXHS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1370.69 nM (pChEMBL 5.860000133514404)
Descriptors: MW 309.29, ALogP 3.51, HBA 3, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(=O)n(C4CCCC4)c(=S)[nH]c3c2)C1
InChIKey: SNQCNUXXXOKQQB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 4.05, HBA 4, HBD 1, PSA 58.1, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2.[I-]
InChIKey: BZEZZCYDYNQBPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.88, ALogP 3.08, HBA 4, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): C#CCOc1ccccc1CNC1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: KGXHXSIASTYPII-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 334.46, ALogP 3.45, HBA 3, HBD 1, PSA 24.5, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1
InChIKey: AIUSZXKSILRDIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 3.34, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: NJTDPASRULCSDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.43, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl
InChIKey: NDBLHHIPNIXYAG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.28, ALogP 4.11, HBA 6, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CCc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: BCRHIPFAMYTUKC-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 235.31, ALogP 2.69, HBA 4, HBD 0, PSA 43.1, QED 0.76
Compound (SMILES): CC(=O)n1nc(-c2cccc(C)c2)nc1SCC(=O)Nc1ccccc1
InChIKey: PKEZULVXAZGPAW-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 366.45, ALogP 3.64, HBA 6, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIKey: SBJLCQFRMLIQEA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.51, ALogP 3.65, HBA 6, HBD 0, PSA 49.56, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1cccc(Cl)c1
InChIKey: YGJNCGCASHGLKA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 278.69, ALogP 2.3, HBA 3, HBD 2, PSA 71.34, QED 0.9
Compound (SMILES): COC(=O)CN(C(S)=Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: RLSZCIAUBXKBPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 2.55, HBA 5, HBD 1, PSA 79.28, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1
InChIKey: UIWLHJMPWUSBTM-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 458.54, ALogP 6.03, HBA 6, HBD 1, PSA 88.37, QED 0.29
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl.[Cl-]
InChIKey: RBMJOPYZPREUQV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.6, ALogP 3.57, HBA 1, HBD 1, PSA 32.98, QED 0.86
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(O)cc1C(=O)O
InChIKey: QTQVRECCKVRGBN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.27, ALogP 2.18, HBA 5, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2cccs2)c2sc3ncnn3c2O)CC1
InChIKey: SBHHTEODLJLNJA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 2.7, HBA 9, HBD 1, PSA 87.11, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: JMVGYPUNGWGZML-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 402.52, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): CSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIKey: SKBYUXVETUZCNJ-RTBURBONSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.53, ALogP 2.14, HBA 5, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccccc2)c1
InChIKey: WXMOLCXJASFOBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 564.69, ALogP 3.49, HBA 8, HBD 2, PSA 126.29, QED 0.28
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)cc1
InChIKey: JUTCYBCEQSMXJC-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 388.49, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: OSYKBLACRGDFLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.19, ALogP 3.39, HBA 2, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: NIDKBNQBLXAVOC-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 343.77, ALogP 3.71, HBA 3, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): COC(=O)c1cc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c(C)o1
InChIKey: WQNRIWOMSAJQBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 3.86, HBA 6, HBD 0, PSA 78.88, QED 0.51
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: LBCZSJPUOWSJJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.39, ALogP 4.6, HBA 6, HBD 0, PSA 64.8, QED 0.6
Compound (SMILES): Cc1ccc2c(CC(=O)NCc3cccs3)coc2c1
InChIKey: BXSGUKHJPPZCBJ-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 285.37, ALogP 3.66, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cl.[NH-]c1c[n+](C2CCCCC2)no1
InChIKey: JZJULDSURBYYBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 167.21, ALogP 2.15, HBA 2, HBD 0, PSA 53.71, QED 0.6
Compound (SMILES): Cc1ccc2c(C)nc(N=C(N)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: GZMKBMQRQHHQAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.42, ALogP 2.08, HBA 7, HBD 2, PSA 153.47, QED 0.29
Compound (SMILES): Cc1cc(O)c2ccc(C(F)(F)F)cc2n1
InChIKey: IIABTAZQWRTZHG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.19, ALogP 3.27, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): O=C1CCCC(=O)C1=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: DYKVUHQACFDAPI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.13, ALogP 4.1, HBA 4, HBD 1, PSA 58.53, QED 0.81
Compound (SMILES): O=C(O)CCn1cc(C2CC(c3ccccc3)=NN2c2ccccc2)c(-c2ccccc2)n1
InChIKey: KYLOMUHBOLWKEF-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 436.52, ALogP 5.38, HBA 5, HBD 1, PSA 70.72, QED 0.42
Compound (SMILES): Cc1ccc(CSCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1
InChIKey: DDFYAFXVSKTMKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.66, ALogP 4, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1
InChIKey: MGRYIEKQCFTPFU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): CCC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: RUTDSHNZPIVSLG-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 263.34, ALogP 4.28, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3
InChIKey: ATAIBJUDATWZRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 279.37, ALogP 1.59, HBA 6, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1
InChIKey: SOWHDSHLRVTYCU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.26, ALogP 2.32, HBA 4, HBD 1, PSA 72.45, QED 0.79
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc3ncsc3c2)c1
InChIKey: ZYQBQDYCCBIFHW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.52, ALogP 4.37, HBA 5, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: GJSLLADTHYEUIV-DVECYGJZSA-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 445.47, ALogP 2.97, HBA 6, HBD 2, PSA 98, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2ccc(O)nn2)o1
InChIKey: YUTSTNGJWVUTTE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.22, ALogP 3.01, HBA 6, HBD 2, PSA 105.32, QED 0.7
Compound (SMILES): C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12
InChIKey: AOKUOIWXNSWNQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 2.69, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): Cc1cc(N(C)C)c(C#N)c(NCc2ccccc2)n1
InChIKey: NKIDELMZCLMHBH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.35, ALogP 2.94, HBA 4, HBD 1, PSA 51.95, QED 0.92
Compound (SMILES): O=C(NN=C1CCCC1)c1cccc(Br)c1
InChIKey: TWKADILAHISCSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.15, ALogP 3.11, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIKey: QMEVGXAGIMYKNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.5, ALogP 3.25, HBA 7, HBD 1, PSA 112.21, QED 0.49
Compound (SMILES): O.O=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1Cc1ccccc1)CCCC4
InChIKey: IREHITGXXVOPFA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.54, ALogP 3.16, HBA 8, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(SC)c2)c1
InChIKey: AKZQNZISVBWBTF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)c1ccc(CCCC(=O)O)cc1
InChIKey: BLKZSCZBOQMBKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.24, ALogP 2.3, HBA 2, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc1O
InChIKey: GOUODOHMSBVEPO-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 421.52, ALogP 2.7, HBA 8, HBD 3, PSA 113.8, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2)c1cccc(C(F)(F)F)c1
InChIKey: QHNKUQYURLRWPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.38, ALogP 4.39, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCC1CCCO1
InChIKey: JXMPZNPFCBCSLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.47, ALogP 2.32, HBA 7, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: VMRIEJCROYDZRG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.41, ALogP 1.44, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: LQPVMZSSBLEDCR-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.18, ALogP 0.87, HBA 7, HBD 2, PSA 156.95, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(Cl)cc12
InChIKey: UELNDPRFZABAHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.92, ALogP 2.64, HBA 7, HBD 0, PSA 98.52, QED 0.51
Compound (SMILES): CC1CN=C(c2cccn2Cc2ccc(F)cc2Cl)O1
InChIKey: CTPQCHNYZJFMBO-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 292.74, ALogP 3.49, HBA 3, HBD 0, PSA 26.52, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: JBZIRGMPRYZCEE-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 357.37, ALogP 1.17, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C
InChIKey: IGHXXEZBEGJHQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.61, ALogP 2.25, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c(Sc2ccccc2[N+](=O)[O-])c(=O)o1
InChIKey: JZZOZDSYDXLBSN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 373.34, ALogP 3.82, HBA 8, HBD 0, PSA 112.79, QED 0.38
Compound (SMILES): Cc1ccc(COc2coc(CO)cc2=O)cc1
InChIKey: UUGYSJYNNDNYTN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.26, ALogP 2.02, HBA 4, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): NC(=O)CC(O)c1cccc(Cl)c1
InChIKey: LTPRTPHDMSRCBF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 199.64, ALogP 1.25, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): COc1ccc(OCCn2c(NC(=O)c3ccco3)nc3ccccc32)cc1
InChIKey: BZEWGVPHLMFQLD-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 377.4, ALogP 3.97, HBA 6, HBD 1, PSA 78.52, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2nccnc2N)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GAZXGMJGICEKRL-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 431.37, ALogP 3.59, HBA 6, HBD 3, PSA 119.23, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(NC(S)=NNC(=O)c3c(Cl)cnn3C)ccc12
InChIKey: RDPJONPMRORBLD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.84, ALogP 2.53, HBA 6, HBD 3, PSA 101.52, QED 0.21
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc2ccccc2c1
InChIKey: FKJFPVNMXOYFQM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.19, ALogP 3.9, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): O=C(C1CCC(=O)N(C2CCCCCC2)C1)N1CCN(c2ccccc2Cl)CC1
InChIKey: IXAMIDHXKVHKHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.98, ALogP 3.95, HBA 3, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccccc1C(F)(F)F)CCCC3
InChIKey: LXOMTAISWIVTKY-SDNWHVSQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.38, ALogP 4.84, HBA 4, HBD 1, PSA 72.19, QED 0.65
Compound (SMILES): C=CCn1c(S)nnc1CCn1c2ccccc2c2ccccc21
InChIKey: SEGJYUDMAPFJDH-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 334.45, ALogP 4.1, HBA 5, HBD 1, PSA 35.64, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1
InChIKey: IFNXTTSMUGZXCH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: GHNCJSSDMRVPFK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.42, ALogP 4.41, HBA 5, HBD 2, PSA 71.32, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC
InChIKey: YBHTULMXAYTSDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 3.72, HBA 6, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: NLZJUEXAGQYTKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.53, ALogP 3.53, HBA 10, HBD 1, PSA 94.31, QED 0.2
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c[nH]1
InChIKey: VZWVGPNTEAEMSF-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 394.41, ALogP 1.22, HBA 7, HBD 1, PSA 125.85, QED 0.46
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2cccnc2)ccc1Cl
InChIKey: IZCOABSPMMOLSD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.45, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2Cl)c1C
InChIKey: BELLEZWZDDPWSF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.75, ALogP 3.98, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): CCOCCCNC(=O)c1cnc2ccc(C)cc2c1O
InChIKey: OYBBGFHGUQCZIM-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 288.35, ALogP 2.41, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VUPTWGBCLYTXFD-SOFGYWHQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C1OC(c2ccccc2)=NC12CC2c1ccc(Cl)cc1
InChIKey: ASJFWVSQCXWGOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.74, ALogP 3.57, HBA 3, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1
InChIKey: HVVXBSVAIPJESK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.45, ALogP 3.59, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: QWUNEJRBNWSMST-QNGOZBTKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.5, ALogP 3.07, HBA 7, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): COc1cc(C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc(OC)c1OC
InChIKey: FPJYOKUFYSNFMC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 414.51, ALogP 1.83, HBA 7, HBD 1, PSA 76.16, QED 0.71
Compound (SMILES): c1cc2c(cc1C1CCCN1)OCCCO2
InChIKey: SNPSPEIXROBWHN-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 219.28, ALogP 2.27, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: MOELFBBRTNZBJY-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 387.19, ALogP 4.09, HBA 5, HBD 1, PSA 73.59, QED 0.73
Compound (SMILES): O=C(c1cnccn1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UTADPZBYVQGTRD-QPJJXVBHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 1.95, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: ORGUXMMZOFNOMU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.5, ALogP 4.06, HBA 3, HBD 3, PSA 66.38, QED 0.28
Compound (SMILES): CC(C)C1Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)CO1
InChIKey: BIEBGNBKXUFUTG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.51, ALogP 3.48, HBA 8, HBD 1, PSA 61.42, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1
InChIKey: KPIKUTNSFDBEAV-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 473.62, ALogP 2.31, HBA 8, HBD 2, PSA 110.44, QED 0.54
Compound (SMILES): CNC(=O)CSc1nnc(SCCC(=O)O)s1
InChIKey: RTJNPMJOXUCZAE-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 293.4, ALogP 0.94, HBA 7, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1
InChIKey: UQUIKVBWXCCSAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 3.13, HBA 6, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): CCOc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OCC
InChIKey: AQHJDAJEQILZOW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 3.19, HBA 5, HBD 1, PSA 56.25, QED 0.86
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)CC2)cc(OC)c1OC
InChIKey: FURUDWPNTPSFLL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.5, ALogP 2.7, HBA 6, HBD 1, PSA 96.99, QED 0.62
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cs1
InChIKey: DSHYXOLOHWUCCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.34, ALogP 3.86, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): c1ccc(Cn2cc(CSc3ccccc3)nn2)cc1
InChIKey: YMPDEXKLHUQFLY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.38, ALogP 3.62, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc(NC2=NC(=O)C(CC(=O)NCc3ccccc3)S2)cc1C
InChIKey: YEWQCBSRSZZHQO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.47, ALogP 3.42, HBA 4, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIKey: XHLCVXPCOIOINE-VQHVLOKHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.29, ALogP 3.34, HBA 5, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)NCc2cccs2)c1
InChIKey: WKGLVVYVSZOONH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.33, ALogP 2.6, HBA 3, HBD 2, PSA 61.96, QED 0.81
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1Sc1ccc(Cl)cc1
InChIKey: HWJXZNHNXCEGOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.82, ALogP 5.42, HBA 3, HBD 0, PSA 36.68, QED 0.65