lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
InChIKey: QAVXROVDMNJQQH-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 262.24, ALogP 1.16, HBA 3, HBD 3, PSA 86.88, QED 0.78
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: GEMOJSCYVGOOTC-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 380.4, ALogP 2.69, HBA 5, HBD 2, PSA 89.65, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(F)cc1F
InChIKey: ZSSDFHYWYJZLIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.32, ALogP 3, HBA 5, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)CO)C=C2C1=O
InChIKey: YUFCKUPUCWNKES-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 419.43, ALogP 0.17, HBA 9, HBD 2, PSA 130.44, QED 0.42
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1
InChIKey: QSXWZDIMVJWCEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.56, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: FDRJYMKXYSKWMQ-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 280.13, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): Cc1cccc(CCNCc2cc3cc(C)cc(C)c3nc2O)c1
InChIKey: VHNIDWJMVLSOSW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1843 nM (pChEMBL 5.730000019073486)
Descriptors: MW 320.44, ALogP 4.2, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: MBTQOIIKKSIKEJ-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 327.27, ALogP 0.79, HBA 7, HBD 3, PSA 165.77, QED 0.42
Compound (SMILES): COc1ccc2oc(C)c(C(=O)c3ccc(C)cc3)c2c1
InChIKey: HIXMOVVICULIEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.32, ALogP 4.29, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3cccnc3)cc2)cc1
InChIKey: HMOKEPRVZJIHDI-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 395.48, ALogP 2.8, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)c1ccco1
InChIKey: TUDPHOXMLPYINP-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 317.3, ALogP 1, HBA 5, HBD 3, PSA 109.67, QED 0.58
Compound (SMILES): CCN(CC)CCCNc1cc(-c2ccccc2)nc(C)n1
InChIKey: NLWFSDDCYHFGAS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 298.43, ALogP 3.6, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc3ncccc23)ccc1O
InChIKey: ZQSFYABSIFBWFG-GXDHUFHOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.36, ALogP 3.49, HBA 5, HBD 2, PSA 95.24, QED 0.56
Compound (SMILES): CCCCC(CC)C(=O)Nc1cc(C(=O)NCCC)ccc1N1CCC2(CC1)CC(c1cccc(Br)c1)=NO2
InChIKey: RNABQNPJKLMBTF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 597.6, ALogP 6.91, HBA 5, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1
InChIKey: SXQUWYSEMHKPSL-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 381.41, ALogP 3.9, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)s1
InChIKey: DLXMFWDTGFCJGY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.86, ALogP 5.23, HBA 6, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1
InChIKey: DQPWMPNODHNALR-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 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1CC2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-PIZVADKNSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KZWCLQUUWCLAHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.53, ALogP 2.8, HBA 7, HBD 0, PSA 105.84, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)NCC2CCCO2)c(C)c1
InChIKey: VGRFBLCYWKSPSO-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 263.34, ALogP 1.98, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: PUQOGOYIOUCDPE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.67, ALogP 3.34, HBA 1, HBD 1, PSA 32.86, QED 0.72
Compound (SMILES): CCn1cc(CCC(=O)NCCN2CCOCC2)c2ccccc21
InChIKey: HXRGOBKCUCYMOX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 2.04, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NCCN1CCCCC1
InChIKey: KBNRZCXTERESFY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.45, ALogP 2.26, HBA 4, HBD 2, PSA 61.02, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)ON=C(N)c1ccc([N+](=O)[O-])s1
InChIKey: CCNQEGIOUQHENR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.3, ALogP 1.87, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIKey: CWHHPFDSGQSUGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.54, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1cc(C)n(-c2cc(C)on2)c1C
InChIKey: XUQVNZXAACWOLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.45, ALogP 3.07, HBA 9, HBD 1, PSA 98.97, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccnc2)cc1Br
InChIKey: GQPGUUBIXZWYPT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.17, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1
InChIKey: YXVQVHPYLWLIEP-UVTDQMKNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 3.09, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCCO2
InChIKey: CXVFGVSRKVUHKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.33, ALogP 1.33, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1
InChIKey: SFWZTFYQOUSCPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.99, ALogP 2.98, HBA 7, HBD 2, PSA 118.22, QED 0.37
Compound (SMILES): c1ccc(OCCCc2nc(-c3ccccn3)no2)cc1
InChIKey: ILNAVOGOSIDGDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.31, ALogP 3.14, HBA 5, HBD 0, PSA 61.04, QED 0.65
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)c(=O)[nH]c1=O
InChIKey: MHGBZWSODIQJHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 548.67, ALogP 1.07, HBA 8, HBD 2, PSA 158.88, QED 0.47
Compound (SMILES): O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccco1
InChIKey: BYCOPLKOOORIES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.43, ALogP 3.93, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccccc1)c1ccc(OC)cc1
InChIKey: KHOJURUSJZKWFL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 3.12, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): O=C(NCCCN1CCOCC1)c1c(O)nc2c(Br)cc(Br)cc2c1O
InChIKey: JAKMWOQYAZNUEQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.16, ALogP 2.62, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIKey: WEKDKZWMBUVADV-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 335.48, ALogP 3.6, HBA 6, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2F)cc1
InChIKey: UWPZNZKVGDFZMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.33, ALogP 2.64, HBA 3, HBD 2, PSA 75.27, QED 0.92
Compound (SMILES): Cc1nn(C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: JNDAGAXOGUNWDS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 435.96, ALogP 3.92, HBA 6, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: WFQTZYKJWOITIP-GQCTYLIASA-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 321.21, ALogP 4.66, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCC(C)C(=O)OC1C[C@@]2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)[C@]3(O)C(OC(=O)C5(C)OC5C)[C@]5(C)CC3(O)[C@](C)(C5CC(=O)OC)C14O2
InChIKey: BUVRFGBECZFCRL-LBOHAAKCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 844.9, ALogP 3.34, HBA 17, HBD 2, PSA 225.32, QED 0.2
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: UNZGAGLGQCYMRB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): COc1ccc(OCC(=O)NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIKey: XVLMQIYZHHHZCM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.37, ALogP 2.99, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1
InChIKey: DJJDJWGLBZMQMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.22, ALogP 1.39, HBA 6, HBD 3, PSA 113.83, QED 0.7
Compound (SMILES): COc1ccc(CNc2cccc(F)c2)cc1Br
InChIKey: KJHFOKLYIDHBEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.17, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: BIIZHGMUCHDZAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.51, ALogP 2.19, HBA 8, HBD 2, PSA 114.37, QED 0.32
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc2c1CCCC2
InChIKey: FIAYPVDWZNNUSE-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 281.36, ALogP 3.58, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(=O)OCC1OC(C#CCCc2ccccc2)C=CC1OC(C)=O
InChIKey: PEMFRHXMDHFDFC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.39, ALogP 2.44, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): COC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: ATPBOIMHTXWWII-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 313.31, ALogP 2.27, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br
InChIKey: CSQXNWARKHYSBO-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 381.27, ALogP 4.62, HBA 4, HBD 0, PSA 36.92, QED 0.63
Compound (SMILES): Cc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NC3CCCCC3)cc2)cc1
InChIKey: SAZDWIJZEZSOSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.64, ALogP 6.14, HBA 5, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: MDJMMLITJGVNQI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.19, ALogP 2.37, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1
InChIKey: PSWCXQCJDBVUSZ-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 369.45, ALogP 3.52, HBA 5, HBD 2, PSA 79.79, QED 0.81
Compound (SMILES): Cc1ccc(Sc2ncccc2COC(=O)Nc2c(C)cccc2C)cc1
InChIKey: INEQJQXRHILBCI-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 378.5, ALogP 5.91, HBA 4, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIKey: QLHJQNXXGKSYLT-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 490.97, ALogP 3.86, HBA 7, HBD 1, PSA 97.29, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)ccc1Cl
InChIKey: NPIXGSJEQZASPT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.9, ALogP 2.37, HBA 5, HBD 2, PSA 115.56, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1cc(OC)cc(OC)c1
InChIKey: RRGBSJYRSAXOKP-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 565.66, ALogP 6.51, HBA 9, HBD 1, PSA 115.2, QED 0.19
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c2cccnc12
InChIKey: ADFASXFMQWSXME-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.53, ALogP 3.15, HBA 6, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)nc2nc(SC)nc(O)c12
InChIKey: FUHOQWANNLBPTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.39, ALogP 2.91, HBA 8, HBD 1, PSA 94.43, QED 0.43
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: FMBCRSJKWVTHQT-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 378.4, ALogP 3.61, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2ccccc2)c1N
InChIKey: HRYGMGNWTFHWDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.8, ALogP 3.12, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)c2ccccc21
InChIKey: ZRUQOSUAFXQQHG-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.48, ALogP 2.63, HBA 6, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O
InChIKey: CWQLNWPTDZFLGX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.88, ALogP 3.08, HBA 6, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): O=C(CCSCc1ccccc1F)N1CCN(c2ccccn2)CC1
InChIKey: GDZYTZBVQCBFTL-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 359.47, ALogP 3.19, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCn2ccnc2)c2ccccc21
InChIKey: QFDCXUBOMIZMIP-KQWNVCNZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 459.53, ALogP 3.97, HBA 5, HBD 2, PSA 80.95, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Cl)c(O)c(CN(C)C)c12
InChIKey: UBMIKLUSHCSWBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.77, ALogP 3.34, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): CCCCN1C(=O)C(O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21
InChIKey: NFHRWJMXNCWJAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.34, ALogP 4.67, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc(Cl)cc1)C2=O
InChIKey: BMTOZMORKJRZJA-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 352.87, ALogP 3.5, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ncc(CCl)c2c1OC(C)(C)OC2.Cl
InChIKey: MBHPZUUGVMVQMH-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 227.69, ALogP 2.77, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): COc1cccc2sc(Nc3nc(C)c(C(C)=O)s3)nc12
InChIKey: LGSGETCAZSUWQV-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 = 23304 nM (pChEMBL 4.630000114440918)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2C2CC2)cc1
InChIKey: YJWBBVQXUJDLPD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.47, ALogP 3.45, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1ccccc1
InChIKey: ICOKNLSKOXBDGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.52, ALogP 2.05, HBA 7, HBD 1, PSA 75.92, QED 0.64
Compound (SMILES): CCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: PWADUKZDADSCAV-RTXFEEFZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.34, ALogP 1.95, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1C
InChIKey: SIBHMNKFVZVIOP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.56, ALogP 3.35, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(OC)ccc21
InChIKey: NKOLPHVBQANZNS-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 357.43, ALogP 3.17, HBA 5, HBD 0, PSA 65.37, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCc3cccs3)n2CC(C)C)cc1
InChIKey: RMWUTADGGCCOOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.57, ALogP 4.08, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC1=O
InChIKey: JNFLWFSFUTUMCR-QRDYFNKKSA-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 691.39, ALogP -2.61, HBA 10, HBD 7, PSA 292.25, QED 0.08
Compound (SMILES): O=C(Nc1c(Cl)ccc2nsnc12)c1ccco1
InChIKey: RBGLGXSJYLRXPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.71, ALogP 3.19, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): NNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: RUBOJXZAEGCNBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 2.35, HBA 4, HBD 3, PSA 114.05, QED 0.3
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: RSCBLFUXRAXJQA-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 351.34, ALogP 4.02, HBA 3, HBD 0, PSA 60.21, QED 0.38
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: NQSUEDUEGDWMNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 2.47, HBA 5, HBD 0, PSA 64.2, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1
InChIKey: JQDKKJWNOBMRPK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.44, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: WLPFDUIJZSEKAF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.34, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Cl)n1
InChIKey: OOMWDVDTDKNMCP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.66, ALogP 2.57, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): CCOc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=O
InChIKey: XQMWWHIDJLXIEQ-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 273.33, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2
InChIKey: GXYFCMNBKBVEJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.36, ALogP 2.38, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIKey: BNSYJBAIUWDTIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.53, ALogP 1.68, HBA 7, HBD 3, PSA 134.07, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc([As](=O)(O)O)cc1
InChIKey: LTGKKKITNWDUCD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.09
Compound (SMILES): CCCS(=O)(=O)NCCc1csc2nc(-c3ccc(OC)cc3)nn12
InChIKey: SYKYVWMWEKQVHQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.5, ALogP 2.34, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1
InChIKey: JLWCRSGTBCGNOC-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 265.38, ALogP 2.56, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): O=C(O)C1CC=C(Cl)CC1C(=O)NC1CCCCC1
InChIKey: OUULHQDOHGXNAE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.77, ALogP 2.67, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: RDLVKRKTHPIYEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.47, ALogP 3.69, HBA 5, HBD 0, PSA 69.93, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccc(OC)c(OC)c2)cc1OC
InChIKey: QBWPSXXVRKYFHE-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 480.47, ALogP 3.8, HBA 9, HBD 1, PSA 120.56, QED 0.48