lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc(NC(=O)c3ccc(O)nc3)cc2)C1
InChIKey: SPGLTHPDZONSEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.42, ALogP 3.16, HBA 4, HBD 2, PSA 82.53, QED 0.89
Compound (SMILES): CC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: ATPLOHWHOCOCBL-XFFZJAGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)Cc3cnccn3)c(-c3cccc(C)c3)n2)cc1
InChIKey: NWYWRJMNFOBIMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.53, ALogP 4.67, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): COCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: YKSCBRPVBOITJO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.39, ALogP 0.46, HBA 9, HBD 1, PSA 100.39, QED 0.68
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2ccccc2Cl)CC1
InChIKey: OZWRNLUDQVRONC-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 343.9, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)N2CCCCC2)nc2c3ccccc3nc-2c1O
InChIKey: SNSUKFWFXYULLK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.45, ALogP 2.88, HBA 6, HBD 1, PSA 71.25, QED 0.58
Compound (SMILES): COC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c(C(=O)OC)c1C
InChIKey: SVARCIYNSXXTSW-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 424.44, ALogP 2.46, HBA 10, HBD 1, PSA 142.66, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1cnc(-c2ccccc2)s1
InChIKey: LWTNKOJBANXELS-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 265.34, ALogP 4.04, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1CCC(C)C
InChIKey: JAHBSGYGDLNZDD-ZSOIEALJSA-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 260.34, ALogP 3.14, HBA 3, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1
InChIKey: TWGCAOHVLBATJF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.39, ALogP 2.97, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: RIALCHYHYXQSJX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.48, ALogP 1.35, HBA 8, HBD 2, PSA 132.86, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1
InChIKey: NNIXVUGBUAOGKJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.54, ALogP 3.3, HBA 6, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1
InChIKey: AJHNCLYSNXRGNI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.45, ALogP 4.19, HBA 4, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): COc1cccc(C(=O)COc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: ZWUJAVQVEHQJDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 4.27, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: VCDFDGZAWRNQRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.51, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIKey: PNSVEOKQAAHOLS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.21, ALogP 2.35, HBA 7, HBD 2, PSA 131.43, QED 0.65
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c(C)c(C)c3ccccc32)n1.O=C(O)C(=O)O
InChIKey: ZMLXIPKZSLFETD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.4, ALogP 3.13, HBA 4, HBD 1, PSA 42.98, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)Nc1ccc(OC)cc1
InChIKey: FVWLFNORYNRNFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.54, ALogP 3.38, HBA 7, HBD 2, PSA 113.52, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1
InChIKey: JGDXDIBUSQYNIJ-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 294.4, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)nc1
InChIKey: XWDYOLNZVCVZSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.O=C([O-])C(F)(F)F
InChIKey: NBOVOTWIXMGDDT-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 377.38, ALogP 3.26, HBA 5, HBD 2, PSA 115.13, QED 0.25
Compound (SMILES): CCCCSCCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2OC)o1
InChIKey: VIKOGPAQVNRBRV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.57, ALogP 3.92, HBA 6, HBD 1, PSA 85.61, QED 0.52
Compound (SMILES): COc1ccc2cc(OCC(=O)NNC(=O)Nc3ccc(F)cc3)ccc2c1
InChIKey: CLMQRBYHVXRYGM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.38, ALogP 3.22, HBA 4, HBD 3, PSA 88.69, QED 0.59
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21
InChIKey: RFVUMEUMLNAOHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.55, ALogP 5.35, HBA 4, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1
InChIKey: HXCKCSQLJNWAIG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 491.51, ALogP 4.7, HBA 4, HBD 2, PSA 100.54, QED 0.35
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HKKFJNCYNZHEHZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: WXGAMZIJDNAGRS-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 327.38, ALogP 2.05, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1
InChIKey: QVPAYRZMRGDEFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.36, ALogP 2.87, HBA 7, HBD 1, PSA 103.13, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)s1
InChIKey: OSKPBKKQLNRUFG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 217.29, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: IMYGDYUREVBEED-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 419.91, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): Cc1ccc(OCCSc2cc(C)nc(N)n2)cc1
InChIKey: NVDLOSNBYJFTEL-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 275.38, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)c(Cl)c1
InChIKey: XHAZJKQTQFMJOM-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 401.34, ALogP 4.29, HBA 4, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O
InChIKey: OMOUHUKZJVOTPN-VRAMHSHPSA-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 744.5, ALogP -1.31, HBA 10, HBD 7, PSA 286.26, QED 0.09
Compound (SMILES): NNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: HUZAFIBIRYKODU-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.75, ALogP 3.23, HBA 4, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: ZARBXUOTLHEELY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: PTIGQGLGOQBRCM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.57, ALogP 4.4, HBA 6, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): CCOc1ccc(CC(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1
InChIKey: XGGAPZMPEYXJQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 3.68, HBA 6, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)c(C)c1
InChIKey: CLLQCSXDZCQWOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 2.26, HBA 4, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): COc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1
InChIKey: WRMYVPVFGPTNHX-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 329.38, ALogP 3.35, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(NC(=O)c1ccco1)c1cccc2ccccc12
InChIKey: ZWUOKPDIOKQQBO-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 265.31, ALogP 3.92, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: KYRILNLIVROCQC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 2.54, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CNC1CCCCC1
InChIKey: YZFVZXFZUKJSDH-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 291.35, ALogP 2.76, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1OC
InChIKey: KBOXGFHMOWEHSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 2.09, HBA 7, HBD 1, PSA 102.76, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)cc1OC
InChIKey: CQUCWWGCWABTAJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.47, ALogP 3.44, HBA 7, HBD 1, PSA 94.53, QED 0.54
Compound (SMILES): Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIKey: LIONMDQPJNCTIF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.26, ALogP 3.11, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1ccc(C2(CNC(=O)Cc3ccc(OC)c(OC)c3)CCCC2)cc1
InChIKey: VGQWAZMUFUMEMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.49, ALogP 3.88, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): CCc1ccc(Oc2cc(Cl)nc(N)n2)cc1
InChIKey: WVCGKJPQJNRCBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.7, ALogP 3.07, HBA 4, HBD 1, PSA 61.03, QED 0.85
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: KLQGVVDBXSZWDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.34, ALogP 2.27, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): Cc1ccccc1CN(C)CCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FGXJBGBJAVEIJE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.32, ALogP 4.21, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: VFXNRJRZZILSMA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.27, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1OC
InChIKey: NRTYCXOOEJJVDJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.42, ALogP 2.42, HBA 7, HBD 2, PSA 93.57, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: HZEACGIPLMEAEN-PKNBQFBNSA-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 454.51, ALogP 2.38, HBA 7, HBD 1, PSA 118.56, QED 0.43
Compound (SMILES): CN(C)C(CNC(=O)CCCc1c[nH]c2ccccc12)c1ccco1
InChIKey: MCIRZTOWDAVCSH-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 339.44, ALogP 3.5, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): COc1cccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(NC(C)=O)cc3)c2=O)c1
InChIKey: KSNOCWOKSGGIRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.39, ALogP 1.75, HBA 6, HBD 3, PSA 122.29, QED 0.61
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1
InChIKey: IWJNBSLDGVYCQZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: CRHJSGALSIKJLW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.78, ALogP 2.81, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1OC
InChIKey: UVPVWMSHZAVWQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.39, ALogP 3.06, HBA 7, HBD 1, PSA 90.64, QED 0.58
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: GAWDOOBLXBOOGU-UVTDQMKNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.47, ALogP 2.92, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: PYTKMKPPMJJQCI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 455.41, ALogP 4.24, HBA 6, HBD 2, PSA 110.53, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIKey: BZDVVGSCPWXKNR-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 472.57, ALogP 1.55, HBA 6, HBD 1, PSA 99.26, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2ccncc2)cc1
InChIKey: QLNJSXDUWOAKQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: POSXQJOKESEPML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: XGKPNPUBIREAAL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.4, ALogP 3.24, HBA 6, HBD 1, PSA 93.94, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCOCC1
InChIKey: XAXMZGNTLXTTJS-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. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.37, ALogP 1.71, HBA 5, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XKLDLSGXODZHTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.48, ALogP 2.27, HBA 10, HBD 2, PSA 129.49, QED 0.51
Compound (SMILES): N#Cc1cnn2c(O)c3c(nc12)CCC3
InChIKey: ISUATLUMWZKRKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200.2, ALogP 0.8, HBA 5, HBD 1, PSA 74.21, QED 0.68
Compound (SMILES): O=C(CCl)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: BSJBBEXCQYOXPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.21, ALogP 3.63, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1
InChIKey: PFCLEGQIQHHHOL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.31, ALogP 3.73, HBA 3, HBD 0, PSA 50.09, QED 0.77
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21
InChIKey: YRNQZHJQWKITFV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.13, QED 0.49
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c(S)n2)cc1OC
InChIKey: WVIYJGYAUZWYSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.39, ALogP 3.85, HBA 5, HBD 1, PSA 36.28, QED 0.74
Compound (SMILES): CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: QQOFIKYXBNAFHI-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 339.46, ALogP 4.91, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1
InChIKey: GJJNUPVHMTVXEL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.33, ALogP 4.16, HBA 5, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2CC2CCCO2)cc1
InChIKey: HXJSAQXVLDJSJZ-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 495.63, ALogP 4.29, HBA 9, HBD 1, PSA 102.06, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCCCC1
InChIKey: USOQABIGFCXBDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.42, ALogP 3.58, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN=C(S)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: NGZABYHHSNJHBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.41, ALogP 2.11, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: XMVGPWQYHZGGPH-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 333.37, ALogP 1.57, HBA 7, HBD 3, PSA 117.1, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1C
InChIKey: FZHCFMLCAKHYAE-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 445.59, ALogP 2.18, HBA 6, HBD 1, PSA 85.85, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KFOYSVYZNBISRF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.38, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CCN(CC)CCCNC(=O)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIKey: OGGBZMBDRQUOSH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.59, ALogP 4.05, HBA 6, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BDZLGPXZWXAROT-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 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1cccc2ccccc12
InChIKey: RDNRAQZKUOUKEF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.49, ALogP 3.8, HBA 6, HBD 1, PSA 109.85, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1
InChIKey: GLRXNKPAJFSXBL-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 312.39, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C1
InChIKey: JADSCBCIRYWNKX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.35, ALogP 2.32, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)Nc2ccccc2)cc1
InChIKey: MCIAGORSNUAPLG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.39, ALogP 3.43, HBA 2, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): COCCN(C(S)=Nc1ccc(C)cc1)C(C)c1cccnc1
InChIKey: DCUTXMJBYMKAKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.47, ALogP 4.02, HBA 3, HBD 1, PSA 37.72, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2oc3ccccc3c2C)ccc1NC(=O)c1ccco1
InChIKey: HQBCHZPEUKGRLA-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 390.4, ALogP 4.85, HBA 5, HBD 2, PSA 93.71, QED 0.51
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: MTHBXTRAXHPTSN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 2.17, HBA 5, HBD 2, PSA 100.86, QED 0.89
Compound (SMILES): CC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C
InChIKey: MWEZPAVPARPBFO-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 289.38, ALogP 1.81, HBA 6, HBD 2, PSA 72.36, QED 0.65
Compound (SMILES): CC(C)Sc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: CGQDOVSJUZTWBI-YDALLXLXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.4, ALogP 3.29, HBA 5, HBD 2, PSA 80.73, QED 0.71
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC2(CC1)OCCO2
InChIKey: AQBWUEJVFPHJKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 29660 nM (pChEMBL 4.53000020980835)
Descriptors: MW 417.53, ALogP 2.98, HBA 6, HBD 1, PSA 76.56, QED 0.58
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(C2CCCCC2)CC1
InChIKey: HHVPOEPOTODUTD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.62, ALogP 1.91, HBA 7, HBD 1, PSA 104.86, QED 0.68
Compound (SMILES): COc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1OC
InChIKey: VZIGYKUOKHCEKO-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 494.54, ALogP 3.99, HBA 8, HBD 1, PSA 101.68, QED 0.42