lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
InChIKey: YNLSFLXNPCHNOI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(C)c(Cl)c2)cc1
InChIKey: KPFYNDNSLSKHDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 5431 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.76, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIKey: PVCNZGQERYMWPL-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 309.82, ALogP 2.67, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(-c2nc(N)nc(N)n2)cc(C(C)(C)C)c1
InChIKey: BRXKDJXCTZWHHG-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 299.42, ALogP 3.3, HBA 5, HBD 2, PSA 90.71, QED 0.84
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O
InChIKey: ONJHHTGWCSZDBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 2.94, HBA 6, HBD 1, PSA 94.05, QED 0.43
Compound (SMILES): Cl.OC1=C2CN(C3CCCCC3)CN=C2CC(c2ccccc2)C1
InChIKey: ZXSQKOCWBUFYQB-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 310.44, ALogP 4.42, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): COc1cc(OC)c(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(-c4ccccc4)[nH]nc3n2)cc1OC
InChIKey: FJOGKHJNIJAJMV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 512.54, ALogP 5.39, HBA 6, HBD 2, PSA 98.36, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: BXOUFYAZNJQJPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.29, ALogP 2.35, HBA 4, HBD 2, PSA 95.16, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+]
InChIKey: WCMIIGXFCMNQDS-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.56, ALogP -0.24, HBA 7, HBD 3, PSA 156.43, QED 0.34
Compound (SMILES): CCOc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1
InChIKey: IAZACPPCXPITJO-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 4293 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.35, ALogP 2.45, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: WNJVRSCYRFTMKR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.47, ALogP 3.89, HBA 5, HBD 1, PSA 72.24, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1F
InChIKey: XHXQDKWGZLPLHS-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 363.46, ALogP 3.22, HBA 6, HBD 2, PSA 85.83, QED 0.63
Compound (SMILES): Cc1ccc(N2Cc3ccccc3OC(C)C2=O)cc1
InChIKey: JYXLVOINZLYLLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.33, ALogP 3.31, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.NC(=NCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: UGHMSLSJTWKIMZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.28, ALogP 2.5, HBA 3, HBD 1, PSA 81.52, QED 0.39
Compound (SMILES): CC(C)N(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1
InChIKey: DYYFWURTUVFFPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.42, ALogP 2.79, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1
InChIKey: KDWIJVRACCLZTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.51, ALogP 3.18, HBA 6, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): COC(=O)c1c(C)cc(C)n2c1nc1ccccc12
InChIKey: PTHPOISBEGUOPA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 2.89, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): O=C(NCCS(=O)(=O)NCc1ccccc1Cl)c1ccccc1
InChIKey: KEGUSPWDZMBFHD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.84, ALogP 2.19, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(C)c(C(=O)NCc3ccncc3)oc2c1
InChIKey: KXDCDRYYSNMNEQ-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 294.35, ALogP 3.68, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COCCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PZMNEBDTCRIQAA-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 442.43, ALogP 0.6, HBA 9, HBD 2, PSA 149.86, QED 0.46
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2
InChIKey: BIBYFDRCNOOEIM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.86, ALogP 4.56, HBA 4, HBD 0, PSA 49.57, QED 0.47
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C
InChIKey: KREHTTSFYWSORW-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 517.5, ALogP 4.63, HBA 7, HBD 1, PSA 108, QED 0.32
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1O
InChIKey: GULLCDKBCKGXPI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.35, ALogP 2.44, HBA 5, HBD 3, PSA 116.59, QED 0.63
Compound (SMILES): Cc1ccc(F)c(NC(=O)CCOc2ccccc2C)c1
InChIKey: WAMMEEYMLPVBJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.33, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C
InChIKey: DDLOLBBTFATEHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.32, ALogP 1.4, HBA 4, HBD 2, PSA 66.62, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)NCc1cccc(Cl)c1
InChIKey: IGAJFINVVBTZTE-JXMROGBWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.82, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1
InChIKey: CDNLWJKHJRCMDV-IAYJWLRFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 2.93, HBA 4, HBD 1, PSA 65.61, QED 0.5
Compound (SMILES): Cc1cc(OCC(=O)C(C)(C)C)c2c(C)c(C)c(=O)oc2c1
InChIKey: WADWDCTUKOOASN-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 302.37, ALogP 3.71, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: MRCGREOYPXYTQL-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.4, ALogP 2.5, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): COc1cc(C)c(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1C
InChIKey: FXVWLLLLHNABNU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.51, ALogP 3.69, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: GCPQPOUIAUKDFC-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 443.47, ALogP 4.06, HBA 5, HBD 0, PSA 54.26, QED 0.61
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: LWDPMOSNANKXAG-GOXPSAPBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.44, ALogP 1.77, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1C
InChIKey: JBVJPNOLWKXLQD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.48, ALogP 4.62, HBA 2, HBD 2, PSA 44.89, QED 0.53
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1C1CC1
InChIKey: HPMFVZZJXKKQLD-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 235.29, ALogP 2.71, HBA 4, HBD 1, PSA 30.71, QED 0.81
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(CSc2ccccc2)o1
InChIKey: DYNIQTWESDYQFJ-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 327.38, ALogP 4.96, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): CN1C(=O)C2(OCC(CO)([N+](=O)[O-])CO2)c2ccccc21
InChIKey: FTDHIAMPZIODPX-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 294.26, ALogP -0.13, HBA 6, HBD 1, PSA 102.14, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: YAQYUVNXJDRSPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.53, ALogP 4.52, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N(C)CC(=O)Nc3ccc(F)cc3)nc2)CC1
InChIKey: ZMYHFFGLDPDPIH-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 421.5, ALogP 1.23, HBA 6, HBD 1, PSA 85.85, QED 0.76
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1cccc2nsnc12
InChIKey: PHRKCXRQEFFHDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.41, ALogP 2.3, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: KYMWNKDHIXYIBT-CCEZHUSRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 2.09, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(=O)c2ccccc2o1
InChIKey: VCOLOHCYZMRSQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.49, ALogP 3.61, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(F)c(Cl)c3)nc2n1
InChIKey: XRPDNLSBKNYYBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.73, ALogP 3.64, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): O=C(Cn1cnc2cc(Cl)ccc2c1=O)Nc1ccc2c(c1)OCO2
InChIKey: HKEPVIHLGXKIPN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.75, ALogP 2.42, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC
InChIKey: NTFJNPDCQLSNMW-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 333.81, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(-c2nsc(NC(=O)c3ccccc3Cl)n2)c1C
InChIKey: LFYGSCOYMZKKAK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.33, ALogP 4.66, HBA 8, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): COC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1
InChIKey: DLCUDTCWMMQWSH-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 391.38, ALogP 3.62, HBA 6, HBD 0, PSA 102.64, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccccc3C2)cc1
InChIKey: HDTMMVBIWBGHDB-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 360.44, ALogP 1.24, HBA 4, HBD 2, PSA 98.49, QED 0.84
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(C)cc3)c21
InChIKey: PWJFSUULZNFFKG-JLHYYAGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 4.25, HBA 5, HBD 2, PSA 100.86, QED 0.73
Compound (SMILES): CCOC(=O)c1snc(-c2ccc(F)cc2)c1N
InChIKey: MSAJPWUZVXXYQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.3, ALogP 2.71, HBA 5, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC(C)OC(C)C2)c1
InChIKey: FLSVENHLGXMUBV-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 247.34, ALogP 2.55, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIKey: XRWBGGMAZFPZKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.98, ALogP 2.81, HBA 6, HBD 3, PSA 131.41, QED 0.6
Compound (SMILES): CC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: NSZNBFUMNXYYMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP -0.19, HBA 9, HBD 0, PSA 98.48, QED 0.31
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCCO
InChIKey: MFXPUEXPAGFHMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.47, ALogP 2.82, HBA 6, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1
InChIKey: COLCDHPLJCTYQT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.4, ALogP 1.8, HBA 6, HBD 1, PSA 76.83, QED 0.77
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl
InChIKey: XEZAWMASNKCRNB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.26, ALogP 3.82, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCC(=O)c1cccc2ccccc12
InChIKey: NVUKKWRCZMUYLI-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 377.4, ALogP 3, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: FMADPVXRTFIHAS-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 406.53, ALogP 5.01, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WZYFUROSSURMGZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.55, ALogP 2.81, HBA 7, HBD 2, PSA 98.3, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)C1C1=Nc2ccccc2NC(c2ccccc2)C1
InChIKey: MKWHUTIEFKGPMN-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 366.42, ALogP 5.01, HBA 4, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-]
InChIKey: JRWDQSXWVQSUOW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.27, ALogP 1.07, HBA 6, HBD 2, PSA 123.46, QED 0.64
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: SJBRCDQMJOZDQB-SXWKCWPCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.63, ALogP 3.85, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCOC(C)C
InChIKey: LTTSAZASKYAXNZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 547.65, ALogP 5.9, HBA 8, HBD 0, PSA 95.28, QED 0.18
Compound (SMILES): Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1
InChIKey: TVEWWDBZDFOADQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.44, ALogP 3.85, HBA 4, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CSC(N)=O
InChIKey: WZDOMPZYPBKCOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.28, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCN2CCOCC2)cc1OC
InChIKey: CRVDRDZKJYRHDW-HMMYKYKNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.5, ALogP 2.06, HBA 6, HBD 2, PSA 89.13, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1
InChIKey: TWVBAYJJPMWRLM-FNORWQNLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.83, ALogP 2.29, HBA 5, HBD 3, PSA 92.6, QED 0.43
Compound (SMILES): CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: LVEYPUBCUPPPMH-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 423.47, ALogP 4.02, HBA 7, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ccccc3n2)c1
InChIKey: OUIMZJQPWYZNND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: QQAPUKISJOTSFP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.34, ALogP 4.04, HBA 8, HBD 0, PSA 91.15, QED 0.55
Compound (SMILES): CN1C(C(=O)Nc2cccc(O)c2)=CC(c2cccs2)=NS1(=O)=O
InChIKey: CPQVEARMFFWSRA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9891 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 1.96, HBA 5, HBD 2, PSA 99.07, QED 0.87
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3
InChIKey: HVBRCFLNHMZGNA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.5, ALogP 2.8, HBA 7, HBD 1, PSA 76.46, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIKey: FCTZKEAUEYXBAW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 286.33, ALogP 3.66, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
InChIKey: KXIRTVZQSFBSPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.86, ALogP 3.54, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)s1
InChIKey: JOIOMWIRMZOMSI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.94, ALogP 4.4, HBA 7, HBD 1, PSA 80.66, QED 0.48
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: SGKDQJSXKQUIEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 4.64, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: PUDOZZTYLABBEU-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 415.56, ALogP 3.73, HBA 6, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: WBEDXAJCUOJZFM-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 357.77, ALogP 3.39, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1
InChIKey: LABBEOKSKNCITN-AQTBWJFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCCO)c1cccc(Cl)c1
InChIKey: IKVMDTZOVHAQKU-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 378.84, ALogP 2.49, HBA 6, HBD 3, PSA 104.21, QED 0.61
Compound (SMILES): CCN1CCN(C(S)=NCC2CCCO2)CC1.O=C(O)C(=O)O
InChIKey: WUANYVOTLDASBW-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 257.4, ALogP 1.09, HBA 3, HBD 1, PSA 28.07, QED 0.47
Compound (SMILES): O=C(O)CSc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: FQTRIPHZPZEULK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.81, ALogP 4.44, HBA 4, HBD 2, PSA 70.42, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3cscn3)coc2cc1O
InChIKey: SKYWLACZIYMUCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 3.18, HBA 5, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CC1(C)CC(Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1
InChIKey: NQIGBASDJIFWRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.48, ALogP 5.15, HBA 3, HBD 3, PSA 36.09, QED 0.73
Compound (SMILES): Clc1cccc(CN2CCCCCC2)c1Cl
InChIKey: SUNNFNXTVDTAKW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.19, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): S=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: OXZQLIONCTZVIC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.54, ALogP 6.64, HBA 1, HBD 2, PSA 24.06, QED 0.32
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: GHVZYTMGMOTXHE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.4, ALogP 1.73, HBA 7, HBD 2, PSA 160.91, QED 0.55
Compound (SMILES): Cc1ccc(C)c(-c2[nH]ncc2CN2CCCC(CO)(Cc3ccccc3C)C2)c1
InChIKey: ZOEGUHLNRALRLO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.57, ALogP 4.82, HBA 3, HBD 2, PSA 52.15, QED 0.62