lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1.Cl
InChIKey: BBTWAWUQBOJCKL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.45, ALogP 0.86, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): COc1ccc(C(=O)OCCc2cc3ccccc3c(=O)o2)cc1
InChIKey: JKVRZPQDEQFMBW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.33, ALogP 3.2, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCN2CCCCC2=O)cc1
InChIKey: QQMWKMUITIGTJB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.57, ALogP 4.07, HBA 4, HBD 1, PSA 67.23, QED 0.79
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1
InChIKey: PGQJVHAXYVQHBP-PCMMCCAGSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.41, ALogP 0.52, HBA 9, HBD 1, PSA 123.6, QED 0.55
Compound (SMILES): Cc1ccc(Cl)cc1-n1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: JJILBEAMEQJPBC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.85, ALogP 5.18, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1ccccc1Cl
InChIKey: UZIGDDKPYQFNPR-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 300.74, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1OCC
InChIKey: IJACKKSKSFASFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.66, ALogP 2.83, HBA 5, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)c(C)c1)c1ccccc12
InChIKey: VQUIRSWYUXRXJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.96, ALogP 5.46, HBA 6, HBD 1, PSA 94.84, QED 0.27
Compound (SMILES): CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1
InChIKey: RXXFWSUXGITXIR-JCMHNJIXSA-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 408.5, ALogP 2.68, HBA 6, HBD 2, PSA 73.24, QED 0.72
Compound (SMILES): O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1
InChIKey: FFZYPUYWTIIDEL-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 314.43, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCl
InChIKey: DLRZGSIKPNPVKI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.89, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(O)cc2)C1
InChIKey: FYEXDTKEGFFWEQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)c1
InChIKey: RRLJJPHZFPEBJB-NSHDSACASA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.79, ALogP 1.61, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=C1C(=O)N(CCN2CCCCC2)c2ccccc21
InChIKey: BDVRMGYEEWZCGX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: HFAHDWOLOHEOBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.69, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: NUHYDDPXXCBNHT-LTGZKZEYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 5.17, HBA 3, HBD 0, PSA 39.92, QED 0.58
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: HEQJFXLNINGWPP-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 411.85, ALogP 2.21, HBA 8, HBD 0, PSA 78.2, QED 0.51
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCC(=O)NC2=NC(=O)C(C)S2)n1
InChIKey: WRNLRNLGBOGFJK-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 364.37, ALogP 2.03, HBA 6, HBD 1, PSA 84.31, QED 0.65
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIKey: DTKYQIRJUJMUHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 437.84, ALogP -0.15, HBA 9, HBD 3, PSA 168.51, QED 0.4
Compound (SMILES): O=Cc1ccc(N2CCCC2)c(F)c1
InChIKey: DAPLSJXIJFYSAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.22, ALogP 2.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1
InChIKey: WRJYTUXDHZKWFS-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.35, ALogP 1.1, HBA 5, HBD 2, PSA 101.57, QED 0.53
Compound (SMILES): Cc1ccc2nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc(C)c2c1
InChIKey: YIJOQQHVEVIMNS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.52, ALogP 3.94, HBA 10, HBD 2, PSA 109.6, QED 0.47
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)c1
InChIKey: BQVQIJXPCGSCDD-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 351.45, ALogP 3.52, HBA 5, HBD 0, PSA 48.93, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: ZMJOYIIKIYPLTJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1
InChIKey: OIWHYJXGYCILSU-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 386.58, ALogP 6.58, HBA 4, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1
InChIKey: NTQUUCMJUBYQMC-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 307.36, ALogP 2.84, HBA 6, HBD 1, PSA 79.67, QED 0.68
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: QPDHRRBVWWSTEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.55, ALogP 4.66, HBA 6, HBD 0, PSA 64.01, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1
InChIKey: KQCLTRMGEJZLQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.34, ALogP 0.81, HBA 7, HBD 1, PSA 90.5, QED 0.76
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc4ccccc4n32)cc1OC
InChIKey: FNSALUZZXNMXHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 4.73, HBA 6, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(O)c2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1
InChIKey: ACNQMDIZVMPZLM-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 397.43, ALogP 3.38, HBA 5, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccco1
InChIKey: RUQVQWUUODYSIH-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.35, ALogP 2.84, HBA 6, HBD 1, PSA 98.6, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1
InChIKey: REABKVXDQCTQIX-VWLOTQADSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CCLCKBHJLKPYHI-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 394.88, ALogP 2.62, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): CSc1nn(-c2ccc(C(=O)OC(C(=O)NC(N)=O)C(C)C)cc2)c(=S)s1
InChIKey: KOZIEZFIGHRRBR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.55, ALogP 2.76, HBA 9, HBD 2, PSA 116.31, QED 0.41
Compound (SMILES): Cc1ccc(CONC(=O)c2ccc(Cl)cc2)cc1
InChIKey: KJNRLSRCMSVWIC-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 275.74, ALogP 3.51, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCOCC2)cc1
InChIKey: OJIQGODTRQZSQC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.42, ALogP 3.32, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)c(OC)c1
InChIKey: HBRFOLGNNDNPGF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 3, PSA 133.39, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccccc3)n2)cc1OC
InChIKey: PGQHAPYYMYBCKA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.43, ALogP 2.57, HBA 7, HBD 0, PSA 94.76, QED 0.61
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: DIOHJFWWAGVBEI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478, ALogP 3.03, HBA 5, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIKey: WUBDYMSLFWPYFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.4, ALogP 2.16, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC1CC1
InChIKey: FOPXOUVQJOMFGA-AATRIKPKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.51, ALogP 3.32, HBA 8, HBD 0, PSA 98.69, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1OC
InChIKey: AIXYHXGBKBBEJY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.44, ALogP 4.36, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1
InChIKey: OGGQNYWGOZRBAW-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 388.89, ALogP 3.85, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: AFNLHDFMTIEZTB-CMDGGOBGSA-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 302.36, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.67
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: VSZGIEIHGCSMFJ-HAVVHWLPSA-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 458.49, ALogP 3.34, HBA 5, HBD 0, PSA 65.98, QED 0.56
Compound (SMILES): CC/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: FNNVZOHSXNKIAX-FOCLMDBBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.47, ALogP 0.98, HBA 6, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1Cl
InChIKey: SXDWQZCRILDHPD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(O)CC(C)(C)CC2=N1
InChIKey: ODLYTPDXYHNVMT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 4.13, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1
InChIKey: PDOFPQBUOQXZLC-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 329.27, ALogP 4.03, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)[nH]n1
InChIKey: YNVNVXZNRZSITG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.47, ALogP 3.16, HBA 4, HBD 1, PSA 55.47, QED 0.83
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(Br)s1
InChIKey: MFLPTNSPWVMAAU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.27, ALogP 3.63, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): Cc1cc(C)c2c(CC(=O)O)c(C)[nH]c2c1
InChIKey: MZVKWYHEJPCSMR-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 217.27, ALogP 2.72, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: ZPILHNXENJXDHG-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 409.83, ALogP 3.45, HBA 8, HBD 1, PSA 90.52, QED 0.51
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: MDJOJUOFAZKAPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.24, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2cc(Cl)ccc2OC)c1C
InChIKey: WOJFSNZDUWPDGH-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 378.86, ALogP 4.04, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O
InChIKey: VFKLMESKOQUXQW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.48, ALogP 3.12, HBA 8, HBD 1, PSA 90.02, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2ccccc2NCCO)cc1OC
InChIKey: HVLRYMIBMRGBEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 1.62, HBA 7, HBD 3, PSA 106.12, QED 0.49
Compound (SMILES): CN1CCN(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)CC1.Cl
InChIKey: HMHUHYHAQXFIKM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.35, ALogP 3.19, HBA 5, HBD 1, PSA 53.4, QED 0.68
Compound (SMILES): COc1cc(C2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)ccc1OCC(=O)O
InChIKey: OLEWDHNHTWSGQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537, ALogP 5.46, HBA 9, HBD 2, PSA 115.69, QED 0.28
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIKey: FBYWLEBFIQAVOI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 2.95, HBA 6, HBD 0, PSA 72.75, QED 0.54
Compound (SMILES): CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1
InChIKey: XQKSVQJRTYCIKN-CSKARUKUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.52, ALogP 4.1, HBA 6, HBD 0, PSA 60.89, QED 0.57
Compound (SMILES): COC(=O)c1c(CCl)noc1C(=O)NCC1CCCO1
InChIKey: BXBDTLZWZZJTLK-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 302.71, ALogP 1.11, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)nc1C
InChIKey: ISSRJLYZXLLZQO-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 402.48, ALogP 4.76, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc1OCC
InChIKey: FYPGJLKUCBAASB-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 416.48, ALogP 4.75, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)OC2CC(=O)O
InChIKey: ZPIAUPQATODINZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.2, ALogP 1.38, HBA 4, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(OC)c1
InChIKey: GCLNAKSEBPLXTM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.52, ALogP 3.78, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccccc3Cl)=C1NC2=O
InChIKey: JLURWWIDCQKEEU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.92, ALogP 5.28, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: WNXXIBLPAIHRKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.08, HBA 6, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: MYGBHTPJJOKLPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 567.44, ALogP 3.35, HBA 7, HBD 2, PSA 134.7, QED 0.3
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1Br
InChIKey: KLQOVIJSIFRAAL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.4, ALogP 4.77, HBA 6, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccc(Cl)cc4)cnn23)cc1OC
InChIKey: FOXNLHOBRSPHSJ-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 422.92, ALogP 5.03, HBA 6, HBD 1, PSA 60.68, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1
InChIKey: DVHHVFOTQBOONC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 401.49, ALogP 1.9, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: WTCXLPTWGHRSTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 543.09, ALogP 3.73, HBA 6, HBD 0, PSA 82.93, QED 0.49
Compound (SMILES): C=CCNc1nnc(Cl)c2ccccc12
InChIKey: XTZZRHYGZRJHAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.68, ALogP 2.88, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1
InChIKey: WFPZRGKZAAQSEW-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 453.63, ALogP 4.1, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C/c1ccccc1
InChIKey: UULJYRGUMUVTHQ-JVHYXRFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.36, ALogP 3.75, HBA 3, HBD 1, PSA 69.97, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIKey: XMHOKEUQFIGAGL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 505.55, ALogP 3.12, HBA 7, HBD 1, PSA 91.56, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: VEYRDXCYCTXWNI-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 358.46, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(CC)c(=O)n3CC)cc1
InChIKey: STCBAYQPVGPEJH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.65, HBA 7, HBD 2, PSA 97.6, QED 0.48
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)cc2)cc1
InChIKey: SOMIYGSTZUCVCY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 672.92 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.36, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)o1
InChIKey: PSMQISOBUVOGMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.29, ALogP 3.38, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)C(C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-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 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2OC)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZXAVQMGCJLQBST-RCCKNPSSSA-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 446.46, ALogP 3.81, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): Cc1ccc(C2=Nn3c(COc4ccc(Cl)cc4)nnc3SC2CC(=O)O)cc1
InChIKey: ZTNBHTUDQZLVJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.9, ALogP 4.02, HBA 7, HBD 1, PSA 89.6, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GMLVKTZLFVDMAG-VMPITWQZSA-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 362.41, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.82