lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1.[Br-]
InChIKey: VSRKRUDVAJPURU-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.32, ALogP 2.52, HBA 3, HBD 0, PSA 33.42, QED 0.61
Compound (SMILES): COc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C)cc1OC
InChIKey: NYHXRKIRWTWIRQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.5, ALogP 2.29, HBA 5, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1
InChIKey: XAFAESXGLUSGGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.39, ALogP 0.21, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: FPYGXZAEQAOPCV-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 456.44, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: IXYQZWSVTZEBOO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 454.94, ALogP 3.73, HBA 7, HBD 1, PSA 97.29, QED 0.48
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O
InChIKey: WCIIXENWHUCIPH-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.36, ALogP 1.1, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): CC(C(=O)NCC1(c2ccccc2)CCOCC1)N1CCOCC1.Cl
InChIKey: YTCOVBWYGAXLFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.44, ALogP 1.57, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1
InChIKey: AIGXLSMVWMBCJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.36, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCC(c3cc(OC)ccc3OC)C2)c[nH]1
InChIKey: HBIPBKQAYGQLMG-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 394.45, ALogP 2, HBA 6, HBD 1, PSA 97.93, QED 0.75
Compound (SMILES): Cc1cccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1
InChIKey: ZQFQMJLICTYTCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O
InChIKey: IIJYHLHWHGZFRM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(F)cc3)CC21
InChIKey: LWUSUJZSIJWKOG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 326.33, ALogP 3.15, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): Cl.O=C(CCN1CCCCCC1)Nc1ccc(F)cc1
InChIKey: JPQNZJGQWSFLTM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 264.34, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NN=c2c(=O)c3ccccc3c2=O)c1
InChIKey: UNPRYDSOSIIMOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 1.39, HBA 6, HBD 1, PSA 95.91, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: BGCPANCPKABPRA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 584.63, ALogP 4.36, HBA 9, HBD 1, PSA 111.47, QED 0.26
Compound (SMILES): CCCOc1ccc(C2NC(S)=NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: JFORIFKKTRKRMS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.63, ALogP 5.77, HBA 5, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2nc1O
InChIKey: PLLDLQXTCNUVMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.27, ALogP 3.75, HBA 7, HBD 2, PSA 102.51, QED 0.49
Compound (SMILES): Sc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1
InChIKey: ZWZYEESDHOONDV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.37, ALogP 2.35, HBA 7, HBD 1, PSA 61.42, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NC1CC1
InChIKey: SKBAVGHHGFECAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.32, ALogP 1.97, HBA 5, HBD 2, PSA 97.64, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)NC)cc(Br)c1OCc1ccccc1
InChIKey: AATJKJCNJBQHHV-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 364.24, ALogP 3.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QOVZOJSJODMHSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DBFJEEIGJFILAG-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 307.35, ALogP 2.72, HBA 4, HBD 2, PSA 101.34, QED 0.44
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC
InChIKey: NYFOZLVGZIFOIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.49, ALogP 3.21, HBA 6, HBD 0, PSA 68.04, QED 0.64
Compound (SMILES): CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: ZPGYQDJMEHNYMJ-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 372.85, ALogP 3.79, HBA 4, HBD 1, PSA 62.13, QED 0.89
Compound (SMILES): Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: PBJSJIHPYMKYDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.52, ALogP 4.13, HBA 6, HBD 0, PSA 62.47, QED 0.37
Compound (SMILES): CCOc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: WYJUCJCAPWVUGY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 250.32, ALogP 1.92, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N1CCOCC1
InChIKey: QXIGOTZGDUFANA-GVEAZFNLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.42, ALogP 2.14, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIKey: HGTBJTQLGDBRJA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 537.66, ALogP 5.42, HBA 9, HBD 1, PSA 103.28, QED 0.09
Compound (SMILES): NC1=NC[C@H](Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: FLQJADCPCJPEIP-ONUXSRJRSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.51, ALogP 3.54, HBA 4, HBD 2, PSA 61.85, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: PYSUGRUBWQCQTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.82, ALogP 3.84, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cc(C)nc3ccc(CC)cc23)CC1
InChIKey: FQILFKXZTOIJNR-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 408.54, ALogP 4.69, HBA 4, HBD 0, PSA 59.5, QED 0.65
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: KSXMCLNVFPZRBK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.43, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.83
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCOCC1
InChIKey: SVVYMPZNCLXCFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.86, ALogP 2.69, HBA 6, HBD 0, PSA 106.82, QED 0.54
Compound (SMILES): CC(C)OCCCNC(=O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1
InChIKey: PKRWMNQSZVBBAB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.53, ALogP 3.19, HBA 5, HBD 2, PSA 85.89, QED 0.45
Compound (SMILES): CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1N
InChIKey: JHHBKPDKRGVUEO-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 317.42, ALogP 1.8, HBA 6, HBD 1, PSA 77.04, QED 0.69
Compound (SMILES): CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1
InChIKey: YDVSWBCUPFYYOK-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 393.94, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: HSCLJTVDUOOMTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 3.01, HBA 7, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1
InChIKey: VSWLWMVDNYHLAG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.57, ALogP 2.42, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CC1CN(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)CC(C)O1
InChIKey: JJRUHHJHWXKCHL-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 363.43, ALogP 2.82, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: AFSNOQCVPDESOU-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 498.63, ALogP 4.67, HBA 7, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): COc1cccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: QGHJYGWAKYAHDK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.41, ALogP 4.07, HBA 5, HBD 1, PSA 79.98, QED 0.64
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VHGXCKSMHQNBME-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NCSSTRALCUMWTF-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 2.77, HBA 4, HBD 2, PSA 87.51, QED 0.65
Compound (SMILES): C=CCNC(=O)c1c(Cl)cccc1Cl
InChIKey: WIJJUATXYZPQPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 230.09, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1ccc(OCCN(C)C(=O)CC2C(=O)NCCN2CC(C)(C)C)cc1
InChIKey: CMIITRCTSBGYJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.51, ALogP 2.07, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): COc1ccccc1N1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O
InChIKey: DFGBJOCJIRNYHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.41, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1
InChIKey: NBFOIWUHSGFVNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.57, ALogP 2.51, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CCC(=O)N(CC)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: XRYIHYRFQLWYSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.29, ALogP 2.09, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4Cl)nn13)CCS2
InChIKey: FKJOTFPQZUSRBE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O
InChIKey: MVRDLZWEDOVUGH-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: MYWAZGRKAALHOE-CJPOYQPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.48, ALogP 2.62, HBA 10, HBD 1, PSA 164.62, QED 0.28
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCc1cccc(Cl)c1
InChIKey: IOTAEXWEDZFABT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 303.79, ALogP 2.73, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)N(C(C)=O)C1=O
InChIKey: XBIKPYJXJHDWIE-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 290.32, ALogP 1.37, HBA 5, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: PXLGUMVBFSDYGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.32, ALogP 4.49, HBA 3, HBD 0, PSA 60.21, QED 0.41
Compound (SMILES): Cc1cccn2cc(-c3ccccc3)nc12
InChIKey: CZYPXIUACURBEQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: IKWJFAZZSCWTDM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.8, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)NCCSCc1ccccc1Cl
InChIKey: FKPBRRDLEWCMJJ-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 335.86, ALogP 4.01, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC
InChIKey: RXZJVEKFRORZAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.59, ALogP 4.91, HBA 5, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1
InChIKey: MLIKGLXUFUHLTG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.9, ALogP 5.06, HBA 4, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: WDPCWGRZZHAHRU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.47, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(SCC(=O)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIKey: BOYSIXNBGPFVMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.48, ALogP 0.39, HBA 8, HBD 1, PSA 140.52, QED 0.4
Compound (SMILES): CCc1cc([N+](=O)[O-])cc(CC)c1N
InChIKey: HTGVSRAUFWFPJI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 194.23, ALogP 2.3, HBA 3, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)O)cc1NC(=O)C(CC)c1ccccc1)c1ccccc1
InChIKey: DRKGXSRLBJSWMQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.53, ALogP 5.65, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2Cl)CC1
InChIKey: JDBXLIHDPSKHAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.89, ALogP 3.42, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C
InChIKey: VVOADJJBWHPEEW-NRFANRHFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.68, ALogP 3.74, HBA 7, HBD 3, PSA 142.72, QED 0.32
Compound (SMILES): NC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
InChIKey: LKUVJHVKZFLECK-LSHJULRISA-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 282.3, ALogP 1.94, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O
InChIKey: YLOCSAFUCGFNJU-UKTHLTGXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.33, ALogP 2.73, HBA 5, HBD 2, PSA 95.24, QED 0.65
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KYJAUAADIVMOSW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 491.5, ALogP 1.66, HBA 8, HBD 2, PSA 123.9, QED 0.52
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIKey: HJSLVTHOEHZQLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.43, ALogP 2.94, HBA 5, HBD 1, PSA 88.7, QED 0.8
Compound (SMILES): N#Cc1cccc(OCC(=O)NC(=O)NCc2ccccc2)c1
InChIKey: JYMHRSRDEIRBET-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.32, ALogP 1.96, HBA 4, HBD 2, PSA 91.22, QED 0.88
Compound (SMILES): O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: IPNVEIPZLWGBFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.38, ALogP 2.75, HBA 6, HBD 2, PSA 134.79, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)NCCC(=O)O
InChIKey: GUCAWQOSZZDLCJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.25, ALogP 0.96, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1
InChIKey: VTPMUGJVLIOEFC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.47, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccc(OC)cc2)=NC1=O
InChIKey: FQKQXNUMEVNFJF-JXMROGBWSA-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 335.34, ALogP 0.62, HBA 7, HBD 2, PSA 106.09, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)CC2SC(NCCc3ccccc3)=NC2=O)cc1OC
InChIKey: KPCKNAMUXGDGQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.55, ALogP 2.58, HBA 6, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3nc2O)C(=O)NC2CCCCC2)cc1
InChIKey: ZRRIGFFXDUJONE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.58, ALogP 5.01, HBA 6, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1
InChIKey: NVAZKDAOFALFAP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.38, ALogP 3.04, HBA 7, HBD 1, PSA 95.97, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1
InChIKey: LBLQFHVWJCFFNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.78, ALogP 3.12, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccco2)cc1
InChIKey: CFKQZBSQNFEMQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 2.49, HBA 5, HBD 2, PSA 97.64, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)c(OC)c1
InChIKey: UBZBRQAAIBMMBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.54, ALogP 3.61, HBA 6, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): CC(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: IKVCLJKCIWFVLM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.51, ALogP 3.83, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CCC(=O)N(Cc1cc(O)nc2ccccc12)c1cccc(C)c1
InChIKey: WBJWDBCIFVLEMW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.39, ALogP 4.19, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): Clc1ccc(CNc2ccccn2)cc1
InChIKey: QCRNCCIQUTVWLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.69, ALogP 3.35, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1cccc(NC2=NCC(=O)N2Cc2cccs2)c1.Cl
InChIKey: DCAZMVWWUJNTOD-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 301.37, ALogP 2.57, HBA 5, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: LPHPUQCPHPMMBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.37, ALogP 2.79, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIKey: VJSQZSFNIPMTTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.05, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1
InChIKey: ISOQFKNACONZRF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 291.78, ALogP 3.33, HBA 4, HBD 0, PSA 47.78, QED 0.87
Compound (SMILES): Cc1cc(OCC(=O)NC(C)c2ccccc2)ccc1[N+](=O)[O-]
InChIKey: LBRNDGCIXWLAAE-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 314.34, ALogP 3.16, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: FVKCKWDAELEESZ-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 450.9, ALogP 3.22, HBA 7, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): CC1Oc2ccccc2N(Cc2cccnc2)C1=O
InChIKey: IMBKYHRLNPVUQN-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 254.29, ALogP 2.4, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)C2COc3ccccc3O2)cc1
InChIKey: XQGHDBRSINGFMG-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 283.33, ALogP 2.45, HBA 3, HBD 1, PSA 47.56, QED 0.94