lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(Cl)c1Cn1ncc2ccccc21
InChIKey: YVLTURSEQVFKGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.7, ALogP 3.88, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): N=C(N)CCNC(=O)[C@@H]1CCC(N)=N1.O=S(=O)(O)O
InChIKey: TWCFNAVYOVUGNH-JEDNCBNOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 197.24, ALogP -1.05, HBA 4, HBD 4, PSA 117.35, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: BLTLMACGEMMVBP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.85, ALogP 6.57, HBA 6, HBD 1, PSA 111.41, QED 0.23
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C
InChIKey: JLHJQOTZSLWACS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.54, ALogP 2.46, HBA 8, HBD 0, PSA 68.54, QED 0.48
Compound (SMILES): COc1cc(CCCN[C@H](CN)Cc2ccccc2)cc(OC)c1OC
InChIKey: RQPWEUFCTFTQSL-SFHVURJKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.48, ALogP 2.8, HBA 5, HBD 2, PSA 65.74, QED 0.6
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc(C)c1
InChIKey: TYNJXTDUBRRECI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.48, ALogP 3.19, HBA 6, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: FBMXGNZSVUGCAB-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 399.49, ALogP 3.77, HBA 5, HBD 1, PSA 48.72, QED 0.69
Compound (SMILES): C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIKey: UIFKHGUXZDWVGO-XAYSYOTPSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 570.87, ALogP 5.32, HBA 4, HBD 0, PSA 78, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIKey: YPIGSFTXBUNAOE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 6, HBA 5, HBD 1, PSA 85.61, QED 0.35
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZHTOOGAVYDSDTB-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.43, ALogP 1.6, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: BWXDWVHMHJBRAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1ccc2[nH]c(O)nc2c1
InChIKey: ROYLJECRAOBSGF-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  73550 nM (pChEMBL 4.132999897003174)
Descriptors: MW 448.32, ALogP 3.48, HBA 5, HBD 3, PSA 104.31, QED 0.49
Compound (SMILES): Cc1c(C(=O)NNC(=O)c2ccccc2O)oc2ccc(Br)cc12
InChIKey: LKDSQOFTURTPHL-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  15300 nM (pChEMBL 4.815000057220459)
Descriptors: MW 389.21, ALogP 3.28, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1
InChIKey: CPMYLSCMWAHJOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.54, ALogP 2.47, HBA 8, HBD 3, PSA 149.06, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(c1)NC(=O)C2(O)c1c[nH]c2ccccc12
InChIKey: QJZUDPXWSRWCTB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.34, ALogP 2.97, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: YKMRTSOPINPUDA-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 518.61, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Br)cc4)c3c2N)c1
InChIKey: JXMAQYRBHJNINQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 615.55, ALogP 7.75, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): COc1ccccc1NC(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ILJIXTYIZVSZAB-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 386.47, ALogP 3.17, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Cl)cc1
InChIKey: PNKOSOQJFJTGGO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.71, ALogP 3.2, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: PLAZZAQWDRXPTP-DPBBQRGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.62, ALogP 6.58, HBA 6, HBD 0, PSA 63.75, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O
InChIKey: JMNIJJMCLSOAML-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 473.49, ALogP 2.29, HBA 9, HBD 1, PSA 125.18, QED 0.44
Compound (SMILES): Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: BMLWBZAVQVXKPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.49, ALogP 3.98, HBA 5, HBD 1, PSA 100.96, QED 0.62
Compound (SMILES): CCn1cc2nc(SCc3cccc(C(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: LEIQTWIIFZEKMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.93, ALogP 5.63, HBA 6, HBD 0, PSA 52.71, QED 0.27
Compound (SMILES): COc1ccc(F)cc1NC(=O)C1CCN(c2nc(-c3ccc(OC)c(OC)c3)no2)CC1
InChIKey: RSASUVCOWPUFAY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.47, ALogP 3.76, HBA 8, HBD 1, PSA 98.95, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(-c3ccccc3)s2)cc1
InChIKey: BTQYFWZZDHYVKO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.42, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: CSTHJTJMOHZCIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.47, ALogP 5.02, HBA 5, HBD 0, PSA 63.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIKey: VLVAYIINLIXGRU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.88, ALogP 5.26, HBA 4, HBD 1, PSA 68.02, QED 0.65
Compound (SMILES): CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc(O)c2ccccc2n1
InChIKey: PRXBZTOUBZHENF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.62, ALogP 3.36, HBA 7, HBD 2, PSA 115.73, QED 0.44
Compound (SMILES): CC(NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)c1ccccc1
InChIKey: VLTZYXZFTVVPPP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.46, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: KGYXTTACPODLOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.54, ALogP 3.87, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: KKPAKICXTJXUEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.49, ALogP 5.24, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIKey: JQVVDNHHNKKPCR-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 348.45, ALogP 2.88, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1Cl
InChIKey: LBRXEGKOQIKSLZ-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 358.83, ALogP 3.61, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: PAPKEYQWMJGRKC-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 331.4, ALogP 2, HBA 5, HBD 2, PSA 84.08, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-XGVQRKRESA-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 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1
InChIKey: YKSDSKDHIZYXQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.55, ALogP 4.67, HBA 7, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1
InChIKey: PNBKLJHKIQIWTB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.52, ALogP 1.92, HBA 7, HBD 0, PSA 98.57, QED 0.74
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: ULYHQSBUACESNR-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 370.47, ALogP 1.39, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=c1c(-c2cc(-c3ccccc3)nc3c2COc2ccc(Cl)cc2-3)coc2ccccc12
InChIKey: WIICJQMQNINCTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.88, ALogP 6.73, HBA 4, HBD 0, PSA 52.33, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIKey: MEBGMOXQXKALEV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.95, ALogP 4.14, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc(C)cc4)c32)cc1
InChIKey: DNVPDNZSVHZABD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.54, ALogP 3.99, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1
InChIKey: MVLWLWRYPUPMTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.53, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)NCc3ccccc3Cl)o2)cc(OC)c1OC
InChIKey: PTKCXUJCNMRTTD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.92, ALogP 3.82, HBA 8, HBD 1, PSA 95.71, QED 0.49
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccc(F)cc1
InChIKey: CMGUJPYIQBZMAQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.49, ALogP 0.89, HBA 6, HBD 1, PSA 105.25, QED 0.68
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccccc3C(F)(F)F)n2)cc1
InChIKey: WFDRERSLALMUAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Clc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1
InChIKey: CZGZRQLXXIVFCZ-QGZVFWFLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.84, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCOc2ccc(Cl)cc21
InChIKey: YUZAFYGJIKKRFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.8, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: HKORRRJIJROXNC-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 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2ccccc2O3)cc1
InChIKey: VOMKGHJNVIQMFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.59, ALogP 5.34, HBA 6, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O
InChIKey: CFKXLZMHZOCZAV-WNYMLBQGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 558.72, ALogP 3.48, HBA 7, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)CC1
InChIKey: NWPYQMFLYISNNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.95, ALogP 3.29, HBA 7, HBD 0, PSA 74.94, QED 0.6
Compound (SMILES): O=C(NCc1ccncc1)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIKey: KHXJMPWAFLDRHK-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 428.34, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIKey: AFZQCXNJLCCUGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(Cc4ccccc4)CC3)cnn2-c2cccc(Cl)c2)CC1
InChIKey: SKMBHDFSGDPORV-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 564.13, ALogP 5.6, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIKey: NQZRHUFGBBMBNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.43, ALogP 4.71, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): N#Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)OCc3ccco3)cc21
InChIKey: VRKLFORACPJQMP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.52, ALogP 5.82, HBA 6, HBD 0, PSA 83.54, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(OC)cc3s2)c1C
InChIKey: OSVMATCSDJDYRR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.55, ALogP 5.43, HBA 7, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Nc2nc3nonc3nc2Nc2cccc(C)c2C)c1
InChIKey: ADSUIKWZHHALJL-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 360.42, ALogP 4.73, HBA 7, HBD 2, PSA 88.76, QED 0.54
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1OCC
InChIKey: GCLILKVEHRXEAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.97, ALogP 3.73, HBA 4, HBD 1, PSA 71.11, QED 0.56
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(CCc2ccccc2)C(=O)CN1C1CCCCCC1
InChIKey: ZYZSQQLXKCUBEG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.52, ALogP 4.5, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cccc(O)c4)nnc23)cc1
InChIKey: CQIDWFRYZBHJOM-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 382.42, ALogP 3.77, HBA 6, HBD 1, PSA 72.42, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)NCCc2sc3nc(-c4ccc(OC)cc4)nn3c2C)cc1
InChIKey: QRNFOXVEEHXNJU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.55, ALogP 2.86, HBA 9, HBD 2, PSA 123.92, QED 0.3
Compound (SMILES): Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)Nc1ccccc1
InChIKey: PSCBWZYMEATKJD-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 390.49, ALogP 3.45, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIKey: JGWRPVRSGKJFKG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.31, ALogP 2.61, HBA 5, HBD 1, PSA 76.22, QED 0.84
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: QGIFRRHZHLABES-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.48, ALogP 1.31, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)co1
InChIKey: ZWYZZLOCDXOAAJ-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 416.81, ALogP 5.12, HBA 4, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)cc1C
InChIKey: ZUHQJPAZRBXTTL-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 336.35, ALogP 2.03, HBA 5, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)Nc4ccc(F)cc4F)sc3c2c1
InChIKey: CMHYUDDRXQSQKL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.36, ALogP 4.85, HBA 4, HBD 1, PSA 59.31, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIKey: IXIUPEALTHNYGZ-ATVHPVEESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.37, ALogP 2.6, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: SPUSDSDPGQENOK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.58, ALogP 3.34, HBA 6, HBD 1, PSA 67.23, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCC5)CC4)nnc(C)c3c2C)cc1
InChIKey: JNDKDDYNCMOUMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.57, ALogP 3.97, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: KFYYEXLGKCFZES-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 339.44, ALogP 2.34, HBA 5, HBD 0, PSA 54.26, QED 0.84
Compound (SMILES): CCOC(=O)CCn1c(=O)c2cccn2c2cccnc21
InChIKey: FFSLZWGHNXFXMO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 1.6, HBA 6, HBD 0, PSA 65.6, QED 0.68
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2sccc23)c1
InChIKey: RFTATZSSABXOIH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.53, ALogP 3.39, HBA 8, HBD 0, PSA 80.46, QED 0.51
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1
InChIKey: OPOBZRUGASEREM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.9, ALogP 4.16, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIKey: GNPHDGYNIPXASO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.66, ALogP 6.11, HBA 7, HBD 2, PSA 88.91, QED 0.22
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: JSCQDZBVBRTVNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.37, ALogP 6.26, HBA 6, HBD 1, PSA 81.43, QED 0.32
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIKey: HQJBYDCQKXMNIN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.52, ALogP 3.69, HBA 8, HBD 1, PSA 89.25, QED 0.5
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(C)cc3)C(C)C2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: PHSILLNZCYKEJI-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 522.67, ALogP 3.47, HBA 6, HBD 0, PSA 82.93, QED 0.51