lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: RVSUUBHUMQJBEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.01, ALogP 4.71, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: QDFFHIGGEACNEW-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 435.53, ALogP 5.15, HBA 6, HBD 0, PSA 77.24, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12
InChIKey: VKPINHOPIAUEAS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.32, ALogP 3.23, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): COC(=O)c1cc2c(=O)c3ccccc3oc2nc1C
InChIKey: MTSZVZPLJICGIH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.26, ALogP 2.44, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccccn1
InChIKey: UIRZFLDAYHVJOK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 240.26, ALogP 2.29, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cc(SC)ccc1Cl
InChIKey: QJNGGPNCUYDGFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.86, ALogP 3.88, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1
InChIKey: IFQGGAHTPJSUOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.4, ALogP 1.1, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: UUIVHXHNUPXEHE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.5, ALogP 2.93, HBA 7, HBD 0, PSA 80.29, QED 0.76
Compound (SMILES): CN(CCOc1cccc2ccccc12)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: MFOKTLSBAOSGEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.39, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)ccc2n(C)c1=O
InChIKey: QJPSWHDBQJKCHN-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 496.55, ALogP 1.04, HBA 8, HBD 2, PSA 132.41, QED 0.37
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)cc1
InChIKey: QPFAWZZMIDBGTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.35, ALogP 3.68, HBA 6, HBD 1, PSA 84.5, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIKey: UJFDGGPUQFRGFJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.78, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)c([N+](=O)[O-])c1
InChIKey: SBOXXAVLXUWGLE-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 362.38, ALogP 2.91, HBA 6, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCCO3)ccn1
InChIKey: ZEHRBOVXNPCYAK-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.28, ALogP 2.46, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)OCc1nc(O)c2sccc2n1
InChIKey: ZBYAFUVXGBOBGO-DUXPYHPUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.21, ALogP 3.51, HBA 7, HBD 1, PSA 85.45, QED 0.55
Compound (SMILES): CC(C)COc1ccc(Cc2c(O)nc(S)nc2O)cc1
InChIKey: HNSUXVPRUHXOOQ-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 306.39, ALogP 2.8, HBA 6, HBD 3, PSA 75.47, QED 0.58
Compound (SMILES): Cc1cccnc1CN1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: DWCDGSFEAMUCGK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.51, ALogP 3.46, HBA 7, HBD 0, PSA 84.59, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)N(CCO)CCO
InChIKey: MFSDVTHDZNQWBH-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 423.92, ALogP 1.93, HBA 6, HBD 2, PSA 93.44, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2
InChIKey: PDEFNIRIXZKJOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.56, ALogP 6.17, HBA 7, HBD 1, PSA 85.59, QED 0.31
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1F
InChIKey: NXCITKANNBRDQE-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 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COC(=O)C1=C(CSc2nnnn2C)NC(=O)NC1c1cc(C)ccc1C
InChIKey: DQVHYFCEWMTATE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 1.4, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): COC(=O)C[C@@H]1O[C@H]1[C@H](C)[C@@H](OC)C(C)C
InChIKey: FCPKULATXBXMHU-QCZKYFFMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.3, ALogP 1.62, HBA 4, HBD 0, PSA 48.06, QED 0.51
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: YDZOSJKXWVVGJE-DTGSLFFUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.5, ALogP 3.76, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1ccccc1SC)Cc1nc(O)c2ccccc2n1
InChIKey: HLUWVTNAQCFBSF-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.49, ALogP 3.52, HBA 6, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): Cn1c(Cc2csc(N)n2)nnc1SC/C=C/c1ccccc1
InChIKey: MDNFMFRWNSDRPA-VMPITWQZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.48, ALogP 3.25, HBA 7, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl
InChIKey: ROHFHHQBSHILLN-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 397.83, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1cccc(F)c1F
InChIKey: RSYDODWZEJXURO-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 443.46, ALogP 5.89, HBA 6, HBD 1, PSA 85.13, QED 0.31
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIKey: PZVFOSIQWUGOJG-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 396.56, ALogP 3.32, HBA 7, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ncccc1C
InChIKey: SLSXXOCGDJFZGQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 2, PSA 50.17, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: QJSRROFRHIPBLV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.45, ALogP 3.83, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)on1
InChIKey: BLELAEUCAXAYAR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.35, ALogP 3.44, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(C(F)(F)F)nn32)cc1OC
InChIKey: NKQADJUSTGEOCW-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 394.35, ALogP 3.99, HBA 7, HBD 1, PSA 81.76, QED 0.85
Compound (SMILES): Cc1cccc(-c2nc3nc(C)cc(NCc4ccccc4Cl)n3n2)c1
InChIKey: QAILOTRLEDVJQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)NC3CCS(=O)(=O)C3)nc21
InChIKey: JYQZDOZNAXISOV-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 405.51, ALogP 1.39, HBA 8, HBD 1, PSA 106.84, QED 0.64
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: IJINDUSMSVDESS-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 240.33, ALogP 3.86, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): O=C(O)c1c(-c2ccc(Cl)cc2)cn2ccccc12
InChIKey: JJZKBDIEKNWMME-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.7, ALogP 3.96, HBA 2, HBD 1, PSA 41.71, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)Nc3ccccn3)n2)cc1
InChIKey: DLOCXAGOPXHAJD-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 352.42, ALogP 3.28, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: BISWHXNGDRHXSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.22, ALogP 5.95, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): Cc1nc2nc(SCC(=O)NC3CCC(C)CC3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: JCBNKBSDGAUOOH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.03, ALogP 4.77, HBA 6, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)Nc1ccc(Br)cc1
InChIKey: UJEBGXJCXKZLFL-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 394.22, ALogP 2.13, HBA 5, HBD 1, PSA 81.7, QED 0.79
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: OWGBTXVMIRHSHV-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.41, ALogP 3.75, HBA 5, HBD 0, PSA 69.24, QED 0.23
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCCCC1
InChIKey: GNMYMLYQPAXXDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.63, ALogP 2.3, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): Brc1cccc(-c2nnc3n2CCCCC3)c1
InChIKey: NZYZRDCUROHPJS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.18, ALogP 3.43, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1C
InChIKey: YNKFIMLPLGLTIF-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 390.44, ALogP 2.89, HBA 7, HBD 0, PSA 71.05, QED 0.54
Compound (SMILES): Cc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
InChIKey: ZVKQQLQTBIEXSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.28, HBA 7, HBD 1, PSA 72.43, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: MAHUJHZPLYQCCM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 451.38, ALogP 4.91, HBA 6, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIKey: PPYYFSSPGZLAJY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.45, ALogP 3.74, HBA 5, HBD 1, PSA 76.23, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1
InChIKey: MFHDEYXRRYOWCK-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 458.61, ALogP 4.09, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: VSISXXIZZNUZKP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.89, ALogP 3.94, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): Cc1nnc(-c2ccccc2)nc1O
InChIKey: GQOHHBLOVGBIIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 187.2, ALogP 1.55, HBA 4, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: APLMSJFVMLWSPR-TWGQIWQCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 244.7, ALogP 3.19, HBA 4, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1
InChIKey: RVHHPVQHQFIGDW-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 348.28, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): CCCCc1c2ccccc2nc2[nH]c3ccccc3c12
InChIKey: PBIBSRCFBWWPHP-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 274.37, ALogP 5.21, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1cccnc1
InChIKey: QFIIDWDLLNVVIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.52, HBA 5, HBD 1, PSA 88.33, QED 0.7
Compound (SMILES): COc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: QOJDAWZHQLNKDR-MRXNPFEDSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.52, ALogP 5.17, HBA 4, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: RTUKVGCQHOOILJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.37, ALogP 2.87, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNc2nc3ccccc3s2)cc1
InChIKey: KAKSUKWCXLNYED-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 = 100 nM (pChEMBL 7)
Descriptors: MW 283.4, ALogP 3.97, HBA 4, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(Br)c1
InChIKey: FYTDFINGXNLLJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.2, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2
InChIKey: HHZAYQDZROWHMR-CJLVFECKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.54, ALogP 5.27, HBA 7, HBD 0, PSA 57.74, QED 0.52
Compound (SMILES): Oc1ccc(CNc2ccccc2Br)c2cccnc12
InChIKey: XXBBKQPFNKQHAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 24060 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.2, ALogP 4.32, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1ccccc1-c1noc(-c2cc3ccccc3oc2=O)n1
InChIKey: CLSBBDXAAFCPSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.82, HBA 5, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1
InChIKey: QFGAIPHGONVPQE-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 299.78, ALogP 2.52, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JSLUKKAYQWSVJI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.43, ALogP 1.92, HBA 6, HBD 2, PSA 98.66, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)C(CC(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: VBAQZWPZUAQLFX-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 503.63, ALogP 2.77, HBA 8, HBD 3, PSA 149.87, QED 0.43
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
InChIKey: LXWFLONREZZWMR-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 388.42, ALogP 3.56, HBA 5, HBD 0, PSA 76.57, QED 0.49
Compound (SMILES): CC(=O)c1cccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
InChIKey: JBSGMCJWQZJIGW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 361.44, ALogP 4.62, HBA 4, HBD 0, PSA 48.3, QED 0.58
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)C2)c1
InChIKey: JEZSXLBKQNAPOM-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 412.56, ALogP 4.54, HBA 6, HBD 1, PSA 58.73, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: LDUSMZINHQWUGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.33, ALogP 1.83, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CCC(C)[C@H]1CN=C(S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VMWUDQOEEXNQRY-LNUXAPHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.42, ALogP 5.28, HBA 2, HBD 1, PSA 15.6, QED 0.53
Compound (SMILES): O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1
InChIKey: OPBIMMOKSSEPPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 3.46, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)CNC(=O)c2cccs2)c2ccccc21
InChIKey: OOAOJZZXRBJNFG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.42, ALogP 3.63, HBA 6, HBD 2, PSA 96.05, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2
InChIKey: LCBKFBLGDVLIHN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.62, ALogP 3.84, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCSC2=S)c1
InChIKey: ZOHPJHUNZJTLSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.35, ALogP 2.17, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)C(=O)NC2=S)c1
InChIKey: RRMOQFMMZFHSAG-XFXZXTDPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ncnc3ccccc23)CC1
InChIKey: LKUTXWVQVGBGLL-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 360.44, ALogP 2.02, HBA 6, HBD 0, PSA 75.63, QED 0.61
Compound (SMILES): O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: BLSNKMFNUHBVKM-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 383.49, ALogP 2.2, HBA 5, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2)c2ccccc2-[n+]2ccsc21.[Br-]
InChIKey: OYAJMWAUFXMILA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.44, ALogP 4.18, HBA 2, HBD 1, PSA 36.22, QED 0.66
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: PTSIRYAGKQFWLI-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 348.45, ALogP 3.95, HBA 4, HBD 4, PSA 109.4, QED 0.3
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccoc1C
InChIKey: DWZLUJXYLKNGNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.34, ALogP 1.14, HBA 4, HBD 3, PSA 75.86, QED 0.25
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1
InChIKey: XXBBOSNKUBHNKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.86, ALogP 3.9, HBA 5, HBD 0, PSA 75.77, QED 0.64
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: YGYWXJBHSBZDDQ-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 332.4, ALogP 2.82, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): CCc1ccc(-c2ccc(-c3nc(N)nn3-c3ccccc3)cc2)cc1
InChIKey: OIXGPROTUZKKIU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N(C)C1=O
InChIKey: XKFUDYWEERAZCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 2.05, HBA 4, HBD 0, PSA 78, QED 0.77
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1
InChIKey: AUFBVOVJVSOTSB-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 322.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: OLXPGYDBHRHNGR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.46, ALogP 3.69, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: FJUTVSYIPSCFSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.86, ALogP 3.82, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): CC1(N)CCC(C(C)(C)N)CC1
InChIKey: KOGSPLLRMRSADR-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 170.3, ALogP 1.63, HBA 2, HBD 2, PSA 52.04, QED 0.63
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIKey: KLDSBYYBUJKJKB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.74, ALogP 1.36, HBA 8, HBD 0, PSA 91.9, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: MFKDOFIVZBFSLZ-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 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C
InChIKey: JIQXZNSCZGOIFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  11959 nM (pChEMBL 4.921999931335449)
Descriptors: MW 381.48, ALogP 3.49, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): Oc1nnc(CNc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: MPXGMPRIJUTPCP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.18, ALogP 4.25, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1
InChIKey: JYIQHEXSSYDSHU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.42, ALogP 2.97, HBA 6, HBD 2, PSA 117.95, QED 0.57