lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O
InChIKey: ALORMBMFWUPRMC-MDZDMXLPSA-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 401.85, ALogP 2.6, HBA 6, HBD 0, PSA 81.5, QED 0.55
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1cccnc1
InChIKey: ROMNKFLHMPMTJP-LICLKQGHSA-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 346.39, ALogP 3.31, HBA 5, HBD 1, PSA 83.85, QED 0.57
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc21
InChIKey: TXMOLTDWWIORMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 428.51, ALogP 3.78, HBA 7, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): CCCCN(CCCC)CCNC(=O)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: CAIYWSJGKRKTDN-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 392.5, ALogP 0.52, HBA 7, HBD 2, PSA 105.02, QED 0.58
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCC(=O)N1C1CCCC1
InChIKey: MJPMHRZGIOIVLD-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 416.54, ALogP 2.39, HBA 4, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccccc3OC)n2)c1
InChIKey: QIYJGDGJSIIILO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: OCVOUXZUJIGNJF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.57, ALogP 5.04, HBA 6, HBD 0, PSA 74.6, QED 0.4
Compound (SMILES): O=C(OCc1ccccc1)C1=NNC2C(=O)N(Cc3ccccc3)C(=O)C12
InChIKey: MHIGYURNGXWTCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.37, ALogP 1.24, HBA 6, HBD 1, PSA 88.07, QED 0.64
Compound (SMILES): CCOC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(OC)cc2)n1
InChIKey: LDBUDXIGYGJEKA-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 345.36, ALogP 1.35, HBA 7, HBD 3, PSA 131.95, QED 0.41
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KSYIAPRQSZRZDK-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 485.54, ALogP 3.29, HBA 6, HBD 0, PSA 79.39, QED 0.5
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)Nc1ccccc12
InChIKey: LBFQZFQNBJQWCX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.32, ALogP 0.92, HBA 7, HBD 2, PSA 120.86, QED 0.73
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)nn1C)c1ccccc1
InChIKey: KPHPJALIQGOQTH-OFQRWUPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 2.01, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): Cc1sc2ccccc2[n+]1CC(=O)O.[Br-]
InChIKey: NOFDPRUYWCIJRV-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 208.26, ALogP 1.58, HBA 2, HBD 1, PSA 41.18, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(CCCNc3ncnc4onc(-c5ccc(F)cc5)c34)CC2C)c1
InChIKey: JBWBKFUPVIDELA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 4.75, HBA 7, HBD 1, PSA 70.32, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: PCXVRLLWCOPLOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1OCCCCCNCCO
InChIKey: ZVKXCFPICVDNLS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.42, ALogP 3.12, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2cccs2)c1
InChIKey: IVTWZCWHVJCMJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.35, ALogP 3.27, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CN(C)CCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: ILVVBPAGWAPHCA-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 271.36, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): c1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12
InChIKey: HJPMCRSXEXTVRQ-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 289.29, ALogP 3.28, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccco1
InChIKey: ZQZVSJQKECIVHJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.34, ALogP 0.75, HBA 5, HBD 2, PSA 100.77, QED 0.81
Compound (SMILES): Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1
InChIKey: BOVGMPNZJPENGM-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 443.36, ALogP 6.84, HBA 4, HBD 1, PSA 55.13, QED 0.34
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)COc4ccccc4)s3)cc(=O)n2c1
InChIKey: QEABNFLJNXDMLU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.52, ALogP 3.16, HBA 9, HBD 1, PSA 98.48, QED 0.35
Compound (SMILES): CC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIKey: BARIOSPDNQTJMQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.81, ALogP 4.2, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C
InChIKey: SWDKUWSIIFLYAM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.87, ALogP 4.17, HBA 6, HBD 2, PSA 76.77, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C)c1C
InChIKey: SZBFGGRLOSQIKG-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 489.62, ALogP 4.02, HBA 10, HBD 2, PSA 107.37, QED 0.32
Compound (SMILES): Cc1cccc(NC(S)=NC23CN4CN(CN(C4)C2)C3)c1
InChIKey: LFQDUGANZTWVMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.44, ALogP 1.25, HBA 4, HBD 2, PSA 34.11, QED 0.49
Compound (SMILES): CN(C)c1nc(NC(C)(C)C)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: AZUYKFQXIIYHTE-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 360.49, ALogP 2.88, HBA 7, HBD 2, PSA 83.04, QED 0.77
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(N)c2)cc1
InChIKey: HWKHQQCBFMYAJZ-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 227.27, ALogP 2.1, HBA 3, HBD 3, PSA 81.14, QED 0.69
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Br)cc1
InChIKey: YYOBGIQYNWPJPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.26, ALogP 4.25, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIKey: UQZJXBJQCLTRHC-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 314.77, ALogP 3.41, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)c1
InChIKey: SFPZPHXDUQLYPL-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 350.43, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1Br
InChIKey: RZPFOJWGATTXGL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.21, ALogP 2.97, HBA 6, HBD 1, PSA 83.03, QED 0.71
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(N(CC)CC)cc2C)c(=O)c2cc3sccc3n12
InChIKey: PNJHUFYEEPROCX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 437.57, ALogP 4.07, HBA 7, HBD 1, PSA 71.64, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccccn3)cs2)cc1OC
InChIKey: BDLCSHBZBWDQAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.44, ALogP 3.88, HBA 6, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C(=O)N1CCOCC1)(c1ccccc1)c1ccccc1
InChIKey: DIFMZRDHCJLARL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.38, ALogP 2.85, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIKey: VGDNTYWCSGTKDA-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 345.42, ALogP 1.24, HBA 5, HBD 1, PSA 85.4, QED 0.83
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: ZVWPWFBHNPOGJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.44, ALogP 2.26, HBA 5, HBD 1, PSA 45.17, QED 0.84
Compound (SMILES): Sc1nnc(-c2cc(-c3ccsc3)[nH]n2)n1-c1ccccc1
InChIKey: OLCNJTFTCGGHAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 3.67, HBA 6, HBD 2, PSA 59.39, QED 0.57
Compound (SMILES): CN1N=C(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)C1=O
InChIKey: GTVYCMJNPZUHDY-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 333.22, ALogP 4.34, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)cc1
InChIKey: NWEYKOQBRWLSBH-JFSXHJKUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.5, ALogP 3.88, HBA 6, HBD 2, PSA 104.08, QED 0.49
Compound (SMILES): CC1CCCN(c2ccc(C(=O)Nc3cccnc3)cc2[N+](=O)[O-])C1
InChIKey: DZMJKFPRMACXEN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 3.48, HBA 5, HBD 1, PSA 88.37, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: ICGXRKRCUHAHPI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.42, ALogP 1.7, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Fc1ccc(CNc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1
InChIKey: SJZWYXIJZGHJPB-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 394.45, ALogP 5.84, HBA 4, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4Br)o3)c2n1
InChIKey: BYMSXSONXHLFRI-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 465.13, ALogP 6.24, HBA 5, HBD 0, PSA 61.04, QED 0.36
Compound (SMILES): CSc1c(CC(=O)Nc2ccccc2Cl)n(Cc2ccccc2)c2ccccc12
InChIKey: KJOPABAMNFAJIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.97, ALogP 6.25, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): CN1C(=O)NC(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O
InChIKey: YAZBUQOJORLGJW-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 318.8, ALogP 3.68, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCOC(=O)c1cc2ccc3ccccc3c2oc1=O
InChIKey: XIKGCKFVQRKFBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.27, ALogP 3.12, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cc1cc2nc(C3CCCN(C(S)=Nc4ccccc4)C3)[nH]c2cc1C
InChIKey: DASSENWWRORQQU-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 364.52, ALogP 4.98, HBA 2, HBD 2, PSA 44.28, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIKey: RXVKSEMDKPDNGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.52, ALogP 4.9, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1
InChIKey: ZLBZVPVYKSJJLI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35875 nM (pChEMBL 4.445000171661377)
Descriptors: MW 435.5, ALogP 4.33, HBA 7, HBD 0, PSA 64.66, QED 0.6
Compound (SMILES): CC1(C)C(c2ccccc2)=NC(c2cccnc2)=[N+]1[O-]
InChIKey: WKKVJBDOGGTERG-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 265.32, ALogP 2.62, HBA 3, HBD 0, PSA 51.32, QED 0.62
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1F
InChIKey: SGINEEJHULURCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.4, ALogP 2.41, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: GGILXIWGGIKHNP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 3.43, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1
InChIKey: NKIAMJYSJWFZPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.57, ALogP 2.33, HBA 7, HBD 0, PSA 57.5, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)c1
InChIKey: LALZOGJNNOHZDB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 421.88, ALogP 3.68, HBA 5, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c(Br)c1
InChIKey: OBNGTNQADACZIT-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 417.09, ALogP 4.86, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1.[Cl-]
InChIKey: DRICMEAQBRYYCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.32, ALogP 2.12, HBA 2, HBD 1, PSA 50.05, QED 0.68
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCN(C)CC1
InChIKey: KDHXCBDMZGXVRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.24, ALogP 2.96, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIKey: GYFYPTBZBRVTAA-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 3.23, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccc(C)c(C)c3)cc2c1
InChIKey: YGFWSAKIQCOWNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): COc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: BCHYCCHRCPEQHY-RLYBTUELSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 3.69, HBA 5, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): CCC(=O)NNc1cc(O)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: UQUZPZXXVDAFJG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.28, ALogP -0.81, HBA 8, HBD 3, PSA 118.25, QED 0.64
Compound (SMILES): CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1
InChIKey: BYYOJQGOODCASN-UHFFFAOYSA-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 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.36, ALogP 3.36, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)ccc2o1
InChIKey: AVOHNZXRDPSFMI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(c1ccccc1CCc1ccccc1)N1CCOCC1
InChIKey: UUTVQNADRBTYCV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 2.94, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: JQVDKZGPMNGDQC-LTGZKZEYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 4.68, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1F
InChIKey: XGVXTZGBRKMBCU-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 393.42, ALogP 3.63, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Cc1cc(N2CCOCC2)c(F)cc1C(=O)c1ccccc1
InChIKey: SQBCGRBVXCJHQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.35, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1
InChIKey: RGEQGYCLPZRNQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.42, ALogP 4.88, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: YUQOKABAGILTHN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.32, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)Cc1cn(C)c2ccccc12
InChIKey: PKCQVHKTORRZHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.36, ALogP 3.67, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: WSPMKJFUPPTOCO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.34, ALogP 3.21, HBA 5, HBD 2, PSA 105.32, QED 0.72
Compound (SMILES): CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIKey: OOLNOZIRIVOTCQ-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 489.62, ALogP 4.05, HBA 9, HBD 4, PSA 128.93, QED 0.37
Compound (SMILES): COc1cccc(Nc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: LDKMWLMZBAGXPD-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 312.41, ALogP 4.44, HBA 4, HBD 1, PSA 33.73, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
InChIKey: RGSIIEYFVRWVBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.79, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc2ccccc2[nH]1
InChIKey: OKEPRRXQHJGLCL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.28, ALogP 2.88, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC(C)c1onc(C(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIKey: WBYBNAUHXVYPKI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.29, ALogP 2.64, HBA 5, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIKey: SRIBCERYDFTJJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.89, ALogP 6.03, HBA 4, HBD 1, PSA 68.54, QED 0.38
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(C)cc1
InChIKey: GXCGQTMWSBMOCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.47, ALogP 3.91, HBA 5, HBD 2, PSA 97.63, QED 0.54
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CC4CCC(C3)N4C)nc(C)nc21
InChIKey: FLABGLALTXSQHU-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 408.53, ALogP 4.39, HBA 6, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: RWEIUBWAVJALSF-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 374.4, ALogP 4.11, HBA 5, HBD 1, PSA 73.47, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1O
InChIKey: IENDZTKUWFBDHH-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 380.38, ALogP 3.19, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: QPYKRCIQRBMWRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.8, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1OC
InChIKey: PTGPSLGKLLBYRZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.48, ALogP 4.41, HBA 6, HBD 1, PSA 72.14, QED 0.63
Compound (SMILES): Sc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: DVHVILYRNLYZRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.83, ALogP 3.99, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: VWUXWRWIZJOJRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.25, ALogP 1.94, HBA 5, HBD 2, PSA 88.29, QED 0.64
Compound (SMILES): CCC(=O)n1nc(-c2ccc(OC)cc2)nc1NCc1cccs1
InChIKey: PTSKNIVDHJZHGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1476.25 nM (pChEMBL 5.829999923706055)
Descriptors: MW 342.42, ALogP 3.68, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: CYKWPPXTZKMBIA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.99, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1
InChIKey: IOUXFFRDCRZFMR-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 487.53, ALogP 4.1, HBA 8, HBD 0, PSA 94.76, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: PUVAJNYQSVNYIB-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 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Nc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: XDAMYQIUNAEJEN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.36, HBA 3, HBD 3, PSA 92, QED 0.64