lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1noc(C)c1C(=O)OCC(=O)c1ccccc1OC
InChIKey: UESCYXPIGHBSCD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 0, PSA 78.63, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccco3)nc2c1
InChIKey: SOGRKGCJGTVAAJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.41, ALogP 3.19, HBA 7, HBD 0, PSA 90.38, QED 0.5
Compound (SMILES): CC(C)COc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: DNDUAVBKKLSDIM-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 272.35, ALogP 2.27, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(C3SCCS3)cc2)c1
InChIKey: JKKZOLSRQRSXHX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.49, ALogP 4.1, HBA 4, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: WHAYSEJQRJMTMG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.43, ALogP 4.62, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: KFTZHZWIJLZRRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.46, ALogP 1.32, HBA 9, HBD 0, PSA 91.36, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: SOTIYADZYUUCGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.48, ALogP 3.46, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)Cn2cncn2)cc1OC
InChIKey: LQYKUMZVIPFTIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.3, ALogP 0.61, HBA 6, HBD 1, PSA 78.27, QED 0.84
Compound (SMILES): CCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cc(C)ccc3nc21
InChIKey: XPSXIPLDBQRCTN-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 423.5, ALogP 3.67, HBA 6, HBD 2, PSA 105.98, QED 0.51
Compound (SMILES): COc1cc(N=C(S)NCC2CCCO2)c(OC)cc1Cl
InChIKey: BJXITOUVJXFZEW-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 330.84, ALogP 3.04, HBA 4, HBD 2, PSA 52.08, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCC(C)CC2)Cc2cccs2)cc1
InChIKey: JHHUBMUZFNBWBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.68, ALogP 5.25, HBA 5, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1
InChIKey: NZPQBADYZFTGOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.51, ALogP 2.72, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3
InChIKey: KJVFQLVWOAZHEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.59, QED 0.34
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIKey: UOIUYICIKTUCPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.57, ALogP 2.08, HBA 7, HBD 1, PSA 109.85, QED 0.66
Compound (SMILES): Cc1ccc(/C=C2\CC(C)CC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: ZNYUDPJGWDILSJ-XSFVSMFZSA-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 374.55, ALogP 6, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIKey: XFCWKAASNDGGRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.5, ALogP 1.92, HBA 8, HBD 1, PSA 132.22, QED 0.52
Compound (SMILES): OCCC1CN(Cc2cnc(N3CCOCC3)s2)CCN1C1CCCC1
InChIKey: YBUQZFSUBMECOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.56, ALogP 1.79, HBA 7, HBD 1, PSA 52.07, QED 0.81
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MAIJHNXXYNUJMW-XSFVSMFZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.51, ALogP 4.52, HBA 7, HBD 1, PSA 113.43, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2)CC1
InChIKey: KKIGJNCMAMFHET-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.41, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIKey: WMAGSRNGHOFSKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.9, ALogP 2.31, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1C
InChIKey: JRFRRXUXLPBMLG-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 398.5, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1
InChIKey: WFPWFFXSQYGIFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.44, ALogP 3.53, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)=C2N)cc1
InChIKey: OOCRHFJAWVGNSW-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 435.47, ALogP 2.88, HBA 8, HBD 2, PSA 131.46, QED 0.47
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): CCOc1ccc2ccccc2c1CNc1nnnn1CC
InChIKey: SJWBENCOSDXLRK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 2.86, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Clc1ccc(OCc2cn3cccnc3n2)c2ncccc12
InChIKey: WEATWSHJRYOINE-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 310.74, ALogP 3.51, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCCCC1C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1
InChIKey: TYGWXDDSOQBXNU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 3.86, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): c1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ONYRUSCZUWEZDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1
InChIKey: GRQYOUXMVUPVTN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.83, ALogP 4.91, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Br.CCOc1ccc(C2=NCC(CBr)S2)cc1
InChIKey: UJBKJNALEBTBGR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.22, ALogP 3.34, HBA 3, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): N#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O
InChIKey: MBZWWIZQGZFLOT-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 333.84, ALogP 3.6, HBA 4, HBD 2, PSA 56.13, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(C(C)n3nc(C)c([N+](=O)[O-])c3C)n2)cc1OC
InChIKey: SGLWQDBRNZJMGO-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 373.37, ALogP 3.08, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCc3ccc(F)cc3)CC2=O)cc1OC
InChIKey: OUWJMAKREIVIQK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.45, ALogP 2.55, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1cc(SC)ccc1C(=O)OCC(=O)NC1CCCCC1
InChIKey: CXVRXABDTDHXMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.44, ALogP 3.02, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1
InChIKey: SFNLSXIYACSQDY-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 295.43, ALogP 2.89, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIKey: QAVKDJDFPYQWRS-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 307.42, ALogP 2.58, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC(C(F)(F)F)C1
InChIKey: KPAFCNXCULLUIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.43, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: LMUXVRFUWMQGLF-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.51, ALogP 2.73, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(SC(C)C(=O)Nc2ccc(NC(C)=O)cc2)n1
InChIKey: YWGOFHSHGDFTFY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.52, ALogP 3.33, HBA 7, HBD 2, PSA 97.39, QED 0.51
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1.Cl
InChIKey: JQGCSMYWYBBFSE-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 423.52, ALogP 3.59, HBA 6, HBD 1, PSA 81.96, QED 0.58
Compound (SMILES): CNc1[nH]ncc1[N+](=O)[O-]
InChIKey: XMTMZLUPTWHNHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 142.12, ALogP 0.36, HBA 4, HBD 2, PSA 83.85, QED 0.46
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: MULAQLOZZOZFKO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.31, ALogP 3.47, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)nc2c3ccccc3ccn12
InChIKey: LQOBCPWHDVTSJV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: QGTXBBCMOHMTQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.62, ALogP 3.95, HBA 7, HBD 3, PSA 147.22, QED 0.31
Compound (SMILES): Cc1ccc(Sc2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: HGINECSUHNZQGL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.7, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1.Cl
InChIKey: OSTRQPGWAGFPRQ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.51, ALogP 3.41, HBA 6, HBD 0, PSA 41.49, QED 0.58
Compound (SMILES): CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCN2CCOCC2)CO1
InChIKey: WSTTVPCWHZZWSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.56, ALogP 3.85, HBA 6, HBD 0, PSA 39.52, QED 0.71
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: KISZHHABTNLBNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.53, ALogP 4.77, HBA 5, HBD 3, PSA 127.36, QED 0.21
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2ccnn2C)cc1
InChIKey: JEDMTKHBAOFZLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.46, ALogP 3.06, HBA 6, HBD 1, PSA 73.97, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: JHVFYIRGCPTUBT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.88, ALogP 2.69, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccccc2)CC1
InChIKey: KXHGYLLUCCJNLQ-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 464.59, ALogP 2.98, HBA 5, HBD 0, PSA 73.82, QED 0.59
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: VKNDOFXTCCPRML-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 379.48, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: FEMHTZKSJBXSBZ-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 331.38, ALogP 2, HBA 7, HBD 0, PSA 62.45, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1Cl
InChIKey: HETYXXWAUBPXJN-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 309.75, ALogP 2.47, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1
InChIKey: OGINWZMXLFDCDB-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 295.43, ALogP 3.35, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C1C=C(c2ccccc2)OC2(CCCC2)O1
InChIKey: VYSONBIBDCIMGN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 230.26, ALogP 2.87, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2c2ccc(C)cn2)cc1
InChIKey: ZMVFDDASCHTTRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.56, ALogP 4.19, HBA 5, HBD 1, PSA 82.61, QED 0.58
Compound (SMILES): Oc1c(C(c2cccc(F)c2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: IZYUABCODVDGLV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.52, ALogP 3.54, HBA 7, HBD 1, PSA 56.9, QED 0.53
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(Cc2ccccc2)C(CCO)C1
InChIKey: XZVKUQKLYWSWFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.55, ALogP 3.7, HBA 5, HBD 1, PSA 44.53, QED 0.63
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)c1ccco1
InChIKey: ISGOUWYDTHPYEI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.3, ALogP 1.38, HBA 3, HBD 3, PSA 66.63, QED 0.25
Compound (SMILES): Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1
InChIKey: HEEHSDJUHVHNDF-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 374.46, ALogP 4.54, HBA 3, HBD 1, PSA 36.85, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/CN(C)CC3=C2OC(N)=C(C#N)C3c2cccc(OC)c2)c1
InChIKey: ZPMATXMHRCGCMY-ZDLGFXPLSA-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 415.49, ALogP 3.79, HBA 6, HBD 1, PSA 80.74, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccccc1NCCO)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: SFCSIYOZWVOZRU-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 467.44, ALogP 2.74, HBA 7, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1
InChIKey: CRTYYCZXNGHPHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.56, ALogP 2.57, HBA 10, HBD 1, PSA 113.22, QED 0.48
Compound (SMILES): COc1ccccc1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: MTCQSHONQUVLPE-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 352.91, ALogP 4.65, HBA 3, HBD 2, PSA 33.62, QED 0.26
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccccc1Br
InChIKey: FYHVTWJCMRGMLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.21, ALogP 2.67, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3csc(C(C)C)n3)C2)c1
InChIKey: MFBQRMDAODKONI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.59, ALogP 4.22, HBA 5, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): CC(C)CC(COCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIKey: XQYPWPOVOPWPPM-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 544.54, ALogP 6.03, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1
InChIKey: QVLCTHKKRKORCN-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 393.44, ALogP 3.1, HBA 5, HBD 2, PSA 97.1, QED 0.63
Compound (SMILES): COc1cc(/C=C/CN2CCC(CO)(CC3CCCCO3)CC2)ccc1O
InChIKey: TXKRYNQCROZPKZ-SNAWJCMRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.51, ALogP 3.45, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): Fc1ccccc1CN1CCCCCCC1
InChIKey: RGYNTNDQIXAVSJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 221.32, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WHPBLVNOWAUMGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.82, ALogP 0.78, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CC(N=C(S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2
InChIKey: LEQQCEPSIRJURM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.43, ALogP 5.23, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccccc3OCC(=O)O)C2=O)cc1
InChIKey: RBCIHXJFIQLZKQ-YVLHZVERSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.43, ALogP 3.69, HBA 5, HBD 1, PSA 83.91, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1sc2ccccc2c1Cl
InChIKey: WXPHQFQCOBBPIO-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 295.79, ALogP 3.46, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Cn1c(C(=O)c2ccncc2)cc2ccccc21
InChIKey: DIDNNBTXXOKPAK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 236.27, ALogP 2.8, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: JKJZGTPJMUYPEY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 2.57, HBA 5, HBD 2, PSA 77.41, QED 0.91
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1
InChIKey: NZCVXIXDDNWONL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.45, ALogP 3.6, HBA 5, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: DERCBWLVMLBEMQ-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.41, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIKey: KARRAEIQKVWYFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.6, ALogP 4.96, HBA 8, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: QRCJLQCHPBVWMI-RMKNXTFCSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 452.56, ALogP 3.35, HBA 6, HBD 1, PSA 85.15, QED 0.59
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIKey: UOUUBWCGJLOSMH-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 294.41, ALogP 2.55, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIKey: FRBVFYWBWOUZIY-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 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-]
InChIKey: FNFSCBFRMJFSFU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.37, ALogP 2.92, HBA 5, HBD 2, PSA 100.92, QED 0.48
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc3ccccc3c2)N1
InChIKey: PKSVLKGIROYRDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.24, ALogP 2.95, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: VTSLPZQQSODKMR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.34, ALogP 4.84, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1
InChIKey: LODNXHBSRNISDP-UVTDQMKNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.44, ALogP 2.93, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): N#Cc1ccc(CN(c2ccncc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: RRGJHMKPFZHLRO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.42, ALogP 3.35, HBA 4, HBD 0, PSA 74.06, QED 0.71
Compound (SMILES): N#Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC2
InChIKey: CLCLLWZMEUUPMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.38, ALogP 2.42, HBA 4, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): CC(NCc1ccco1)C(=O)N1CCc2ccccc2C1.Cl
InChIKey: HXEJUTCSQWEEIF-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 284.36, ALogP 2.34, HBA 3, HBD 1, PSA 45.48, QED 0.94