lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCc1ccco1
InChIKey: QYSPUPHKXNBCJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.41, ALogP 2.93, HBA 7, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCc1ccccc1
InChIKey: RWOYNCPEFKCWKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.39, ALogP 2.77, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: ZONISTFUZMAWBM-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 394.52, ALogP 2.66, HBA 6, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl
InChIKey: SSMUZTAHBRYHGI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.79, ALogP 4.21, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: FVKYGPMJOJGTIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 4.38, HBA 7, HBD 0, PSA 74.49, QED 0.27
Compound (SMILES): c1ccc(SCCc2ccncc2)cc1
InChIKey: XFLNVXUSNWPNOC-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 215.32, ALogP 3.42, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1cccc2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(F)c3)[nH]c12
InChIKey: CDIYTCOPXREZPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.49, ALogP 5.52, HBA 3, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2cc(Br)ccc12
InChIKey: KLKMCJJIMGHGRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.38, ALogP 6.13, HBA 4, HBD 0, PSA 46.34, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(OC)c1
InChIKey: RBDABGVVFIWROV-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 378.39, ALogP 2.46, HBA 7, HBD 1, PSA 86.86, QED 0.59
Compound (SMILES): c1ccc(CCNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: WATVEGJMUSVOKA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)nc1
InChIKey: UNQIEGNMXFRSSV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.46, ALogP 3.55, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): CCN(CCn1cccn1)Cc1c[nH]nc1-c1ccc(OC)cc1F
InChIKey: XJIRUBURKXSCDS-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 343.41, ALogP 2.94, HBA 5, HBD 1, PSA 58.97, QED 0.68
Compound (SMILES): Cn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(C(=O)O)c3)ccc21
InChIKey: KFGMOWCIJQIUJX-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 396.45, ALogP 2.02, HBA 7, HBD 2, PSA 88.73, QED 0.69
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: YUAZFEVZDFLPSX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 479.58, ALogP 1.74, HBA 6, HBD 1, PSA 113.09, QED 0.68
Compound (SMILES): CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
InChIKey: MRPDHXXPDCVBPQ-AATRIKPKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.47, ALogP -0.7, HBA 8, HBD 6, PSA 139.84, QED 0.34
Compound (SMILES): COC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1
InChIKey: WLQAURNMRHIGBI-CSKARUKUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.47, ALogP 6.32, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1
InChIKey: MNIRMFLJSSZBCR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 288.31, ALogP 1.98, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(N4C(=O)C5C6CCC(C6)C5C4=O)ccc3Cl)CC2)cc1
InChIKey: WXTQJHUWKPZDCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.99, ALogP 3.85, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): COc1ccc(C2N(c3cc(Cl)ccc3OC)C(=O)C3CCCN32)cc1
InChIKey: BFPLGNKOXHIOLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.87, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JSHLKEIZXLHECC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.94, ALogP 1.82, HBA 8, HBD 0, PSA 68.3, QED 0.62
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN(C)CC2CCCCO2)cc1F
InChIKey: VPQNHJYFMTXTJB-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 333.41, ALogP 3.23, HBA 4, HBD 1, PSA 50.38, QED 0.88
Compound (SMILES): CCCCCCC(=O)Nc1ccc(Br)cn1
InChIKey: GYIYOVLBQUMHOD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.19, ALogP 3.75, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JXWDPNYISACYQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 3.63, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): COc1cccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)c1
InChIKey: KGONFWPDBWNIGD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GEUBZLJNZSAKRV-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 369.38, ALogP 2.33, HBA 6, HBD 0, PSA 85.15, QED 0.61
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2ccc(N(CC)CC)cc2C)c1C
InChIKey: IEQZPTFTRVVHOW-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 399.54, ALogP 4.53, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1
InChIKey: MUXLZZHKKCQKBL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 2.99, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): C[C@@H]1CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN[C@H](C)CCCCCCCCC(=O)OCCN1
InChIKey: XCFRMFHEXJCEOE-KUFDTJSHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 682.04, ALogP 7.93, HBA 9, HBD 3, PSA 114.99, QED 0.17
Compound (SMILES): COCCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIKey: YFIFPBLKYDZQAI-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 394.88, ALogP 2.36, HBA 6, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)cc1
InChIKey: FNCAZLLSCVDMPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.48, ALogP 2.44, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cnccn3)c2C)cc1
InChIKey: KNLNRBVWCSGMTL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.44, ALogP 3.19, HBA 7, HBD 0, PSA 83.31, QED 0.43
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1
InChIKey: ADDPOAUFPUHRIN-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 320.4, ALogP 1.87, HBA 6, HBD 1, PSA 84.84, QED 0.79
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21
InChIKey: MOFCLVZRDMHCBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 2.91, HBA 5, HBD 1, PSA 84.12, QED 0.77
Compound (SMILES): CCC1CCCCN1C(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: IKCFVZYMYJTFHC-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 474.93, ALogP 5.56, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1
InChIKey: RWPFHTRNUIWMEW-ACCUITESSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.53, ALogP 3.76, HBA 6, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): CCCNC(=O)N1CCCC(C(N)=O)C1
InChIKey: MFJKXCXCTDWTRK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 213.28, ALogP 0.3, HBA 2, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CCc1ccc(-c2nc(-c3cc4ccccc4oc3=O)sc2C)cc1
InChIKey: YPLWMHLKEWDQCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 5.45, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)COc4ccccc4Cl)CC3)nc2s1
InChIKey: PKQCUQBPODIFQM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 526.02, ALogP 3.2, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): CC(=O)CC(=O)Nc1ccc(Cl)cn1
InChIKey: UEZASIMGDHJPTD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 212.64, ALogP 1.65, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCCn1ccc2ccccc21
InChIKey: WYFXOCHEEBIXEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.41, ALogP 3.99, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1
InChIKey: OHDKCLJNOIAEBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.45, ALogP 2.42, HBA 4, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1OC
InChIKey: MTQAEMUKWGKDOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.38, ALogP 4.19, HBA 6, HBD 0, PSA 57.38, QED 0.62
Compound (SMILES): CC1Cc2ccccc2N1C1=NS(=O)(=O)c2ccccc21
InChIKey: VXLIHMLLSDRRLH-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 298.37, ALogP 2.59, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2ccc(O)cc2)on1
InChIKey: RXMZKLOQRXKFQT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.72, ALogP 3.35, HBA 5, HBD 2, PSA 88.25, QED 0.72
Compound (SMILES): CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3)cc2)C1=O
InChIKey: XIOYKGKZLROAAX-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 460.56, ALogP 4.03, HBA 4, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1
InChIKey: VQEPMSDNMRHISO-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 309.35, ALogP 2.91, HBA 4, HBD 1, PSA 82.85, QED 0.81
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cc(-c3ccccc3)on2)CC1
InChIKey: NXVQEEDIHKYYAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.4, ALogP 3.8, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): Cc1cc(C(=O)C[S+]([O-])c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C
InChIKey: JFKCOUJTRBEMKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.49, HBA 4, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)C(F)(F)C2c2ccccc2)cc1
InChIKey: SRIZFZMBZNYAFE-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 273.28, ALogP 3.72, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C1c1ccccc1
InChIKey: KYTCVXJWRAVWTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.43, ALogP 3.93, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)NNC(=O)c4ccccc4Cl)CC3)c2c1C
InChIKey: AVZPRRNOFRHGLR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.96, ALogP 3.64, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2cc(F)ccc2n1
InChIKey: LNOMSJXJZXOIPW-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 281.29, ALogP 2.74, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): CCC(C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O
InChIKey: QPPRUXVPBQQUTP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.56, ALogP 1.86, HBA 7, HBD 1, PSA 101.37, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc(OC)c1OC
InChIKey: QNGLOZGCYRPFAQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.57, ALogP 4.24, HBA 6, HBD 1, PSA 80.34, QED 0.53
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)C(C)C)cc12
InChIKey: LTPLYLNZHAAYQZ-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 318.37, ALogP 2.27, HBA 5, HBD 2, PSA 80.68, QED 0.85
Compound (SMILES): O=C(O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O
InChIKey: CDOQJNJHONPZQT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.35, ALogP 0.65, HBA 6, HBD 1, PSA 78.67, QED 0.89
Compound (SMILES): CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1
InChIKey: SROKXKMTKYUSNU-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 319.49, ALogP 4.34, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3Cl)C3CCS(=O)(=O)C3)oc2c1
InChIKey: LHTRADPOXOQFMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.92, ALogP 3.58, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccccc4)ncnc32)cc1
InChIKey: VGQPYIHZXOYXCZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 5.88, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: IWGMYDKTKRBPCZ-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 442.86, ALogP 4.47, HBA 7, HBD 0, PSA 86.97, QED 0.38
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: HGFPAJKGVAMTFY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.2, ALogP 4.21, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCN3CCOCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: WSMWTECFLZDSPD-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 603.47, ALogP 2.62, HBA 10, HBD 0, PSA 111.68, QED 0.31
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2c1=O
InChIKey: WVSINKOUQRKAJX-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 436.51, ALogP 1.92, HBA 6, HBD 1, PSA 87.64, QED 0.66
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1
InChIKey: STJYYAQSJVBECH-UJCZQSIQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 681.41, ALogP 7.19, HBA 4, HBD 0, PSA 78, QED 0.21
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2o1
InChIKey: YJDFGVFSSDEVQT-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 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): c1ccc(C2(CNc3ccccn3)CCCC2)cc1
InChIKey: BZOWMPLHODVTOA-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 252.36, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CC1CCOC(c2coc3ccccc3c2=O)O1
InChIKey: ADXCKCOKWMDXRE-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 246.26, ALogP 2.62, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)o1
InChIKey: NGIIPINNYATMLB-CSKARUKUSA-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 487.55, ALogP 3.91, HBA 6, HBD 1, PSA 105.65, QED 0.54
Compound (SMILES): C[C@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIKey: UWDOKRADJLPKKA-VIFPVBQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 1, HBA 2, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): Cc1cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c(C)n1C
InChIKey: ICPCKDAUQJCHLI-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.34, ALogP 3.22, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): COc1cccc(Sc2ccccc2CN(C)C)c1.Cl
InChIKey: UWFUQORELULSFJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.4, ALogP 3.91, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2
InChIKey: ALVHBXNJMJLRQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.28, ALogP 1.81, HBA 5, HBD 2, PSA 101.93, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccc(COc2ccccc2Br)o1
InChIKey: XMWNVQVSZDYSJU-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 364.24, ALogP 4.29, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZTVNNROFHXPGJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.93, ALogP 1.22, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1
InChIKey: DNGWGLRBHPVNDL-FYJGNVAPSA-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 519.41, ALogP 4.33, HBA 5, HBD 2, PSA 105.48, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: MWCSXTGSSKNQJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 2.7, HBA 7, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCCC1
InChIKey: SLCKLCWWABSGCX-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 296.41, ALogP 3.86, HBA 2, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: PDOHBTKCAMJWCD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 366.44, ALogP 4.57, HBA 4, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UUQMXHZCDBSSJO-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 344.8, ALogP 3.03, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1
InChIKey: IFDSQQKLWZTJIO-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 312.15, ALogP 3.29, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): O=C1CC(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1
InChIKey: ZZSYGCAGGUDIEK-XBXARRHUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.53, ALogP 2.71, HBA 5, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C
InChIKey: IZPOIZGCRFLZME-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.43, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1
InChIKey: NYWNQQXFAHDHCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.48, ALogP 3.23, HBA 7, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1
InChIKey: XQPVHFKHGGMSOU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.75, ALogP 1.27, HBA 5, HBD 2, PSA 110.57, QED 0.6
Compound (SMILES): Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1
InChIKey: IRCOZPOADMDNRD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.32, ALogP 2.97, HBA 3, HBD 1, PSA 59.3, QED 0.93
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIKey: WUHOXESONAENFM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.54, ALogP 5.86, HBA 7, HBD 2, PSA 76.77, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: XEWQFGWSDHFFKN-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.4, ALogP 3.39, HBA 3, HBD 2, PSA 58.2, QED 0.89