lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1
InChIKey: OCTNDBSGMSWZKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.31, ALogP 2.35, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(C)(C)O2
InChIKey: NDCZRCNTJKNMRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.51, ALogP 3.37, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): O=C(O)CC(NC(=O)Nc1ccccc1)c1ccc(OC2CCCC2)cc1
InChIKey: YWWULYYWWBKCME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.43, ALogP 4.35, HBA 3, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(c2cccs2)CCOCC1
InChIKey: PEYZDDQSCANLJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.94, ALogP 3.8, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1
InChIKey: XSYXZXJLVAHLEA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.34, ALogP 1.91, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): Cc1cccc(-c2nnc(SCC#N)n2-c2cccc(Cl)c2)c1
InChIKey: RVOANOBYALFXSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.84, ALogP 4.51, HBA 5, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1C
InChIKey: LJYJKDPGTCMOFZ-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 345.4, ALogP 4.72, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: BWDMSMJXEZXAPE-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 324.43, ALogP 2.53, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N2CCN(C(=O)c3ccco3)CC2)n(C)c1=O
InChIKey: UUIULADBXNQCEH-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 400.4, ALogP -0.99, HBA 9, HBD 0, PSA 115.58, QED 0.56
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NNC(=O)c1ccccc1O
InChIKey: HVBUVJJTJGLTQI-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 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YEMZYGVTRCUBSE-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 382.44, ALogP 0.49, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(NCc1ccccn1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: UVYNEXNDBLMVRF-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 445.57, ALogP 2.49, HBA 7, HBD 2, PSA 113.94, QED 0.58
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: KSIOYISKYGBKLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.45, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21.O=C(O)C(=O)O
InChIKey: KJWVHXZWJPQITQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.6, ALogP 4.46, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): CCOC(=O)c1c(O)nc2ccccc2c1NCC(C)C
InChIKey: GCRBTKCBIQNBNH-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 288.35, ALogP 3.19, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): O=P(O)(O)Cc1c(Cl)cccc1Cl
InChIKey: CPPHQOFUDIOVLN-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 241.01, ALogP 2.67, HBA 1, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CN1CCCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: MZOJPALXLAQJGI-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 272.31, ALogP 2.84, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIKey: YBMIYGRIZMSEDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.35, ALogP 0.35, HBA 8, HBD 2, PSA 103.19, QED 0.78
Compound (SMILES): Cc1ccc2nc(C)cc(OCC(=O)O)c2c1.Cl
InChIKey: HYOGFGHACKAXOY-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 231.25, ALogP 2.32, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1
InChIKey: WRTCISIIQXKECH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.45, ALogP 3.57, HBA 5, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1
InChIKey: KGNZNQGMLBUMLZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.49, ALogP 3.93, HBA 5, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2
InChIKey: QVKYNUOKDZUYJM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.28, ALogP 4.53, HBA 3, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1
InChIKey: SYYLBPKUIJDLNC-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 319.4, ALogP 3.16, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): COc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1
InChIKey: UAARTVGZOCIWFT-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 389.54, ALogP 4.51, HBA 5, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1CC2CCC1C2
InChIKey: PHECXNWAUDAWII-VQHVLOKHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.33, ALogP 3, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCc1nnc(SCC(=O)Nc2nnc(C)s2)n1CC1CCCO1
InChIKey: IKPXGVNYUHGLGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.49, ALogP 1.91, HBA 9, HBD 1, PSA 94.82, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: YTDAUKKOPYBLBK-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 355.42, ALogP 3.52, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccncc1
InChIKey: LLPKRDKEPXKOJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.57, ALogP 1.86, HBA 7, HBD 1, PSA 111.12, QED 0.55
Compound (SMILES): CN1CCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIKey: DLQFXQXOPWYPBX-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 258.32, ALogP 0.88, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CCOC(=O)NC1(Nc2cccc(Cl)c2)Oc2ccccc2O1
InChIKey: QREAJHCTKAQKPY-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 334.76, ALogP 3.58, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): Cc1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(N(C)C)cc1
InChIKey: QFSMCCGLBLEOMP-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 475.53, ALogP 2.66, HBA 6, HBD 1, PSA 79.28, QED 0.64
Compound (SMILES): COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2
InChIKey: GWMTWDVPECKOSZ-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 311.36, ALogP 2.22, HBA 5, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): N#C/C(=C\Nc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1
InChIKey: IQHRPWFHOUCAPQ-NTCAYCPXSA-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 361.43, ALogP 4.56, HBA 6, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): CN(C)CCCNC(=O)CC(c1ccc(F)cc1)c1ccco1
InChIKey: HNGJMMBFDRTFFP-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 318.39, ALogP 3.01, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCOCC1
InChIKey: SBYPWFXETHVEOJ-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 284.15, ALogP 1.85, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): OC1(C2(O)CC(c3ccccc3)ON2)CCCCC1
InChIKey: UMGNFGHWTXYGJT-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 263.34, ALogP 2.04, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: JVGGOADXPQAIDR-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 361.45, ALogP 2.54, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NC3CCCC3)C2)n1
InChIKey: VGJFCXCNPKHFHX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.42, ALogP 2.37, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cccnc21
InChIKey: KEPQQULYWDIKEK-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 258.3, ALogP 2.27, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)[nH]1
InChIKey: QAZCCCMUDHRLET-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.39, ALogP 3.02, HBA 4, HBD 1, PSA 48.05, QED 0.92
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1
InChIKey: YTQRYJJOLNRKSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.54, ALogP 0.96, HBA 10, HBD 0, PSA 90.54, QED 0.42
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1
InChIKey: MZZAENGAIXFEDE-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 328.37, ALogP 1.85, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1
InChIKey: LKEPSWXHYUYUTJ-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 413.3, ALogP 4.98, HBA 6, HBD 0, PSA 56.74, QED 0.43
Compound (SMILES): Cc1ccc(SCCC(=O)NCc2ccccn2)cc1
InChIKey: WKGFERZKIPQMBA-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 286.4, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCC(C)C)CC(C)O
InChIKey: SRBWVUFOJQUFHS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 43482 nM (pChEMBL 4.360000133514404)
Descriptors: MW 301.46, ALogP 1.9, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): CN(C(=O)COc1ccc(Cl)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIKey: XEYRGASIBRDPFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.96, ALogP 4.7, HBA 5, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)cc1
InChIKey: XQMHNUOMKZZPJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.4, ALogP 2.57, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): COCC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1
InChIKey: XIRVZTAXDXCMCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.34, ALogP 2.53, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): ClP(Cl)(Cl)(Cl)Cl
InChIKey: UHZYTMXLRWXGPK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.24, ALogP 4.31, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc12
InChIKey: GAHCYUXWGDECNL-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 411.53, ALogP 4.31, HBA 5, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: KVLYGZVIQLEVID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.46, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2NC(=O)c2ccccc2)cc1
InChIKey: JVVDQULSKPCMIT-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 492.53, ALogP 3.51, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccccc1
InChIKey: RBFPETVLDQZQBX-RWZRJOGJSA-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 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIKey: VQQPGGPRSKOZRP-INIZCTEOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 2.59, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nccs3)CC2)cc1
InChIKey: NJJMTRSGPWRFBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 2.4, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CCc1cc2c(SCC(=O)NC(=O)c3cccn3C)ncnc2s1
InChIKey: UYIPFDISKKMHEX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.46, ALogP 2.64, HBA 7, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccco2)s1)NC1CCCCC1
InChIKey: FIHMDSVQACSROL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.47, ALogP 2.92, HBA 7, HBD 2, PSA 97.12, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: RTANDVQNBUYSQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 2.89, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1
InChIKey: UYLZJMFPONEBHX-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.54, ALogP 1.8, HBA 6, HBD 1, PSA 97.71, QED 0.63
Compound (SMILES): COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1
InChIKey: GZSKHUTUODKPJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.52, ALogP 2.05, HBA 9, HBD 1, PSA 94.52, QED 0.47
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: SKVGWUZZAJAQBR-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 304.37, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): c1ccc(CNc2cncnc2)cc1
InChIKey: LDVQFOUALXZRJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 185.23, ALogP 2.09, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1
InChIKey: RWXATBCKNKYLLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.62, ALogP 2.75, HBA 5, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1ccccc1F
InChIKey: SUFIZEKWHWMOTM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.37, ALogP 2.46, HBA 7, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): O=C(COC(=O)CCc1nc(O)c2ccccc2n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: FNCKVBDMJZBDAO-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 436.47, ALogP 2.29, HBA 8, HBD 2, PSA 113.88, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: NBWPXNDRWLNLTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.38, ALogP 6.32, HBA 2, HBD 1, PSA 28.49, QED 0.3
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1
InChIKey: ZAQWDOVEFXKWFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.47, ALogP 2.75, HBA 6, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(F)c1
InChIKey: ITDLGYNNVUOGDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.27, ALogP 3.69, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cn1
InChIKey: ARBLZMLLAPLANK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 2.08, HBA 5, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: JBYMAWYUMKRDGK-KPKJPENVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.49, ALogP 2.85, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: QXHDQUPJJKWXPG-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 309.37, ALogP 1.22, HBA 5, HBD 2, PSA 83.81, QED 0.77
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCc1cccnc1
InChIKey: YJMUDIPZGWAIED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 1.51, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccccc1SC
InChIKey: FLMDEYYXXOSYRN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.37, ALogP 4.06, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)ccc1c32
InChIKey: NDWINFPHYMTYQO-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 255.32, ALogP 4.47, HBA 4, HBD 2, PSA 61.37, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KIYPXUMZIKCCEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: LYXNLRWQOCAEPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.24, ALogP 1.72, HBA 4, HBD 1, PSA 74.49, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c1
InChIKey: RFKOEHPVPBJEPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.94, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)CCCSc2ccccc2)c1
InChIKey: SIQDRQOTQQJVRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.44, ALogP 3.88, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O
InChIKey: FTOSPGJHTVXBMN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.43, ALogP 2.42, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: SUXAHTAROHSVTP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.4, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1(C)C2(C(=O)Nc3ccccn3)CCC1(C(Br)Br)[C@H]2Br
InChIKey: AYSYGAXXLZIKSF-SFNBMPIDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.03, ALogP 4.71, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1c(F)cccc1Cl
InChIKey: CUARRNZIJIWSSN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.89, ALogP 3.77, HBA 4, HBD 0, PSA 49.74, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)cc1
InChIKey: DMFXCDUJJGZLRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.48, ALogP 3.2, HBA 6, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: VNGXGOZLJHNRJL-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 389.42, ALogP 3.02, HBA 7, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCOc2ccccc2Cl)cc1
InChIKey: PMDDKBPXJSGLNY-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 332.79, ALogP 2.78, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: LOYUTPJWBXIAFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.49, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41