lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIKey: GMBSCECUYSPYGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.39, ALogP 1.13, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): O=c1c(CO)cc(CO)cc(CO)c1O
InChIKey: QMVFVYSXZNMEBK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 93986 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 212.2, ALogP -0.77, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): Nc1ccccc1SCc1cn2ccccc2n1
InChIKey: LBAYFKVBSOPXGC-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 255.35, ALogP 3.21, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(c2ccc3ccccc3n2)CC1
InChIKey: JCTSLWVNRLJSRO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 0, PSA 28.6, QED 0.74
Compound (SMILES): Cn1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: VWBBCQGGNWUHDR-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 261.24, ALogP 1.97, HBA 5, HBD 2, PSA 102.09, QED 0.65
Compound (SMILES): CCCCCCNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: UEHZIHWSMRNNNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.47, ALogP 5.52, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1
InChIKey: NBNGRSKDTGQTBE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.42, ALogP 3.35, HBA 5, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nccn12
InChIKey: MYHDHXITDDIQHC-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 339.4, ALogP 1.34, HBA 6, HBD 1, PSA 81.29, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)NC1CC1
InChIKey: BMGQGIPIVUQAPK-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 236.25, ALogP 0.83, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIKey: JWBNVIYXZJOVGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 1, PSA 87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: NOSGJRCODXUOAO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(CCN(C)C)C(C)c1ccco1
InChIKey: LOZNUSRYBQAASV-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 365.93, ALogP 4.78, HBA 3, HBD 1, PSA 31.98, QED 0.45
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: ILKVNOVNKHJFNM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.56, ALogP 2.51, HBA 6, HBD 1, PSA 57.58, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC
InChIKey: WRUAIRBPKXSESV-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.45, ALogP 2.86, HBA 6, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TYNHPLJFWKDNTJ-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 203.24, ALogP 2.41, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1O)C1CCCCC1
InChIKey: ASPRAMXGGRBTSP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.37, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): C1CC2NCCC3NCCC(N1)N32
InChIKey: ZNJURNUHQCGRLX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.27, ALogP -0.75, HBA 4, HBD 3, PSA 39.33, QED 0.46
Compound (SMILES): O=C(O)CSc1ccccc1C(=O)O
InChIKey: GMBZSYUPMWCDGK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 212.23, ALogP 1.56, HBA 3, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WMRHHRDZYIPISU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.6, ALogP 4.67, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O
InChIKey: OSLAASARFCJSRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.43, ALogP 2.62, HBA 6, HBD 1, PSA 80.54, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1
InChIKey: MLRXVAXGQIMHCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 0.93, HBA 7, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21
InChIKey: KOHOMCTVUXTSTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.14, QED 0.76
Compound (SMILES): Cc1nnc(N2CCOCC2)c2nn(-c3ccccc3)c(C)c12
InChIKey: DTOKHTZUKCZDIQ-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 309.37, ALogP 2.27, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CC)s1
InChIKey: JWYTUAYKDLDJNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.49, ALogP 3.8, HBA 6, HBD 1, PSA 78.62, QED 0.81
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: RTSMBLLZBBYZQP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.38, ALogP 1.62, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: SAIOUMPYWODIDA-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 475.44, ALogP 3.94, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: PFAWVXWACRPNMZ-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 307.37, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1
InChIKey: IVAQBRLWAHPZPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(F)cc1
InChIKey: NAPJELQHRKGMDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.19, ALogP 1.63, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccccc2C)CC1
InChIKey: LESPNVNABOKZRY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.62, ALogP 4.11, HBA 4, HBD 1, PSA 78.84, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(C)c2)c(N)n1
InChIKey: FMIOLNWGLHVQQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.59, ALogP 3.64, HBA 8, HBD 2, PSA 124.27, QED 0.38
Compound (SMILES): N#CCNC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: QJXCRJUNINNCNL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.23, ALogP 0.57, HBA 4, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HBSAZNKTKANYSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 526.52, ALogP 3.94, HBA 5, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: VVNIDALQAIUGOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.36, ALogP 3.86, HBA 3, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F
InChIKey: HQVDQPUQHSZDGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.31, ALogP 1.76, HBA 6, HBD 1, PSA 57.59, QED 0.9
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br
InChIKey: OKEVLHGJVPDWFD-LCYFTJDESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.26, ALogP 3.81, HBA 3, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: MMFXKZXNFAVXTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.28, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIKey: WDSAHGWGIUIUCD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 2.48, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1
InChIKey: OOMQUQWBHNTGTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.38, ALogP 2.43, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O
InChIKey: NUVZPJGYCAGLNY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.29, ALogP 3.77, HBA 6, HBD 1, PSA 52.71, QED 0.7
Compound (SMILES): Cl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1
InChIKey: OOEBBDCPPBRULK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 2.8, HBA 5, HBD 1, PSA 48.83, QED 0.73
Compound (SMILES): COc1cc2c(-c3cccc(Cl)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: UEXHAYBNDLCBEC-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 429.91, ALogP 6.22, HBA 5, HBD 0, PSA 49.17, QED 0.34
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cn1C
InChIKey: GLWDKDAHVKKHQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.55, ALogP 3.71, HBA 4, HBD 1, PSA 71.41, QED 0.83
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(C)=O)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: QIHJJJYRTLJHIY-UXSWERMXSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.48, ALogP 1.1, HBA 9, HBD 0, PSA 114.81, QED 0.36
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: ACCZQFYCWSMYTA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): CN(C)Cc1cc(C(F)(F)F)ccc1C(O)(c1ccccc1)c1ccccc1
InChIKey: ZIJYGZOMZWSARO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.43, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: DDRAOTMSVZTIIM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.4, ALogP 2.88, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): COc1ccc(Cc2nnc(N)s2)cc1
InChIKey: GYXJNPCMLREPTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.28, ALogP 1.72, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: GUOLXLXERAQASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.37, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O
InChIKey: OCQUTXHKSGAQNP-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.49, ALogP 2.81, HBA 3, HBD 1, PSA 65.64, QED 0.81
Compound (SMILES): COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: KYPTXCAQGNANPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 3.98, HBA 4, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): Clc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: OVELIFYVTQLMNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1
InChIKey: PDZYFGNOSMRVJC-BEFAXECRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.61, ALogP 1.14, HBA 6, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): CCCCN(Cc1cccs1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C
InChIKey: YXIAUELQSWZXDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.56, ALogP 5.01, HBA 5, HBD 0, PSA 63.41, QED 0.53
Compound (SMILES): CC(OC(=O)CCCc1nc2ccccc2s1)C(=O)NC(N)=O
InChIKey: JGJYHHGYTXVQLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.39, ALogP 1.75, HBA 6, HBD 2, PSA 111.38, QED 0.78
Compound (SMILES): NC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2
InChIKey: YTPXIUGCHGEXFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.31, ALogP 0.59, HBA 3, HBD 3, PSA 90.7, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)cc1
InChIKey: BRMKZWHNHVPWTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.46, ALogP 4.71, HBA 6, HBD 0, PSA 57.88, QED 0.49
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: BOTJYIKYOYNQSI-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 359.41, ALogP 1.13, HBA 6, HBD 0, PSA 81.38, QED 0.7
Compound (SMILES): Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1
InChIKey: OYWKAZTYRNKZSD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4074.88 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.48, ALogP 4.06, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIKey: HDCPQQCZIGJHRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 3.47, HBA 6, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2sc3ccccc3c2Cl)C1C
InChIKey: BAUGPNHZCJAPMM-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 379.91, ALogP 4.65, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIKey: NAXUWCJFNWEVJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.7, ALogP 2.48, HBA 5, HBD 1, PSA 69.68, QED 0.94
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCc1ccccc1
InChIKey: MBNOAKGBPVYRQX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 269.34, ALogP 3, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)C1CCN(C)CC1
InChIKey: HRFDBSYTMSLANE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.91, ALogP 1.56, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c12
InChIKey: NQMAAEGVAYTWRH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.33, ALogP 3.57, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): CN(C)c1ccnc2sc(C(N)=O)c(N)c12
InChIKey: APQCIRNWAACMSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 1.04, HBA 5, HBD 2, PSA 85.24, QED 0.82
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1Cl
InChIKey: SHOARIJLYFPYLQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.8, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1-c1nc(Cn2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c(C)o1
InChIKey: YJBUZBHMXPSURF-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 454.53, ALogP 5.21, HBA 7, HBD 0, PSA 75.08, QED 0.35
Compound (SMILES): Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIKey: OLEYDHPWPMZKIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.2, ALogP 4.19, HBA 4, HBD 1, PSA 61.03, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1
InChIKey: OOWGHLABTUODED-RAXLEYEMSA-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 272.35, ALogP 3.09, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIKey: YTKACUMICFZCMT-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 317.33, ALogP 2.23, HBA 6, HBD 2, PSA 124.71, QED 0.49
Compound (SMILES): C=CCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: CRNXZCYZHZHWBZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.48, ALogP 1.99, HBA 5, HBD 2, PSA 87.2, QED 0.56
Compound (SMILES): NC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: MFAVEMJVYSWCBQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.32, ALogP 2.03, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
InChIKey: VHPDLDRANBFGMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 3.98, HBA 7, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: URUHUZHYVIXOGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.31, ALogP 3.81, HBA 1, HBD 1, PSA 32.86, QED 0.79
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIKey: JJRWSQCBQCQCGB-CVEARBPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.18, ALogP 3.14, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: MCDUCNHLDFBGMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 2.11, HBA 6, HBD 1, PSA 93.3, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)cc1
InChIKey: SMCGKLDZFCKUNX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.48, ALogP 3.84, HBA 6, HBD 1, PSA 85.99, QED 0.46
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: XZIMOQJQUOKYRM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.41, ALogP 3.44, HBA 5, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)CN3CCCC(C)C3)cc2c1
InChIKey: ULQHGMQIVOGCGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.51, ALogP 4.1, HBA 5, HBD 1, PSA 69.81, QED 0.67
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCO3
InChIKey: LVYYMTGZPIPTFW-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 311.29, ALogP 2.62, HBA 5, HBD 1, PSA 66.02, QED 0.88
Compound (SMILES): COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nn[nH]n1
InChIKey: LAXFLQUNRXTZBP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.37, ALogP -0.22, HBA 8, HBD 2, PSA 147.24, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)o1
InChIKey: XXYHLJSVIIBATQ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 3.55, HBA 8, HBD 0, PSA 74.33, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1
InChIKey: KARNTMVSDMMHPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 555.43, ALogP 4.3, HBA 6, HBD 3, PSA 136.59, QED 0.23
Compound (SMILES): CCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIKey: YJOLJAAUJCLMME-AATRIKPKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.46, ALogP 1.8, HBA 4, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(OCc1ccccc1)Oc1cncc(C(=O)O)c1
InChIKey: DGHBFDXEJIWWNA-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 273.24, ALogP 2.5, HBA 5, HBD 1, PSA 85.72, QED 0.86
Compound (SMILES): COc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1
InChIKey: DPYGHKPCIFPVEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.39, ALogP 4.43, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIKey: DTUPPQJARLKFDB-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 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1
InChIKey: OZQAPPQULULNIX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.32, ALogP 3.16, HBA 3, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: KKSOHENWFLATRN-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 444.54, ALogP 2.12, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): CCn1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: RYMPDWNZCQXSCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 2.35, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): c1ccc2c(c1)ncn2CCOCCOCCn1cnc2ccccc21
InChIKey: LUVGTEKPBVDUNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 3.12, HBA 6, HBD 0, PSA 54.1, QED 0.44