lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1
InChIKey: CHSJEFIEQFTFKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.8, ALogP 4.7, HBA 4, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO
InChIKey: XJMPAUZQVRGFRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.37, ALogP -3.26, HBA 11, HBD 6, PSA 175.37, QED 0.2
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2)C1=O
InChIKey: ICQVBXPSRBZOSP-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 351.41, ALogP 2.57, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: XOWVLVHJQIUMGC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.49, ALogP 3.94, HBA 7, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)no1
InChIKey: YPMNMOFMBKZUFP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.48, ALogP 3.89, HBA 7, HBD 2, PSA 105.81, QED 0.32
Compound (SMILES): CC1(CCl)[N+]([O-])=C2CCCCC2=[N+]1[O-]
InChIKey: DAQVAKKJJHQIJG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 216.67, ALogP 1.43, HBA 2, HBD 0, PSA 52.14, QED 0.38
Compound (SMILES): CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: IQDIAIFUSSBIAG-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 254.22, ALogP 2.6, HBA 4, HBD 1, PSA 50.7, QED 0.89
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(OC)cc1
InChIKey: VUIABGDACLKTNW-VOTSOKGWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.55, ALogP 4.12, HBA 9, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccn2)CC1
InChIKey: GWAPURDHXRZKON-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 472.6, ALogP 1.84, HBA 8, HBD 0, PSA 99.6, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1
InChIKey: XQOREOBUOLDNCK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.57, ALogP 3.85, HBA 5, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CCN(C(S)=Nc1cccnc1)c1cccc2ccccc12
InChIKey: LHMWZUFAGBMTCH-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 307.42, ALogP 4.68, HBA 2, HBD 1, PSA 28.49, QED 0.43
Compound (SMILES): Nc1nc(NC(=O)Cc2ccccc2)nn1-c1ccccc1
InChIKey: QPIOHWQOBCJVBE-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 293.33, ALogP 2.03, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccc(C2C([N+](=O)[O-])=C(N)Oc3c2c(=O)oc2ccccc32)cc1
InChIKey: QCYFEZFCQJBYAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.33, ALogP 2.73, HBA 7, HBD 1, PSA 117.83, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)c2cc(=O)c3ccccc3o2)ccc1Cl
InChIKey: ZJHVWDRLOJWMMA-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 406.85, ALogP 2.95, HBA 5, HBD 1, PSA 96.69, QED 0.72
Compound (SMILES): Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: YZGNFPYAFSQLJZ-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 439.54, ALogP 5.05, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])ccc1Cl
InChIKey: XZKYBSXSXIIFFM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.81, ALogP 6.07, HBA 6, HBD 0, PSA 91.29, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: RQUGWOIMMMTWII-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 379.87, ALogP 2.68, HBA 6, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): O=C(c1ccccc1F)N1CCc2ccccc21
InChIKey: DFZSOACCBKHANP-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 241.27, ALogP 3.03, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1F
InChIKey: IHXRQQUTKSABEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 306.34, ALogP 2.59, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O
InChIKey: OXMOMKWJQNKECQ-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 482.44, ALogP 2.81, HBA 8, HBD 2, PSA 117.7, QED 0.55
Compound (SMILES): CCC(=O)NCCSc1c[nH]c2ccccc12
InChIKey: YTBRZKAOHUJNPO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.35, ALogP 2.79, HBA 2, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2O)CC1
InChIKey: GUYHPFWXOAUIFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498, ALogP 3.76, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): CCOc1ccccc1Nc1nc(N)nc(CSc2nncn2C)n1
InChIKey: WIXLZNPWJMZRNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.43, ALogP 2.02, HBA 10, HBD 2, PSA 116.66, QED 0.61
Compound (SMILES): Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1C.Cl
InChIKey: UEWIQVJYGPCFMI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIKey: LYOGFICNDLJPRP-UHFFFAOYSA-M
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 378.71, ALogP 5.4, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: DGAYPUMIMWEDEY-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 445.93, ALogP 3.44, HBA 8, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2ccccc21)NCCc1ccccc1
InChIKey: FVFVEWPNFMYCHI-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 366.42, ALogP 1.98, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCC2CCCO2)c2ccccc2n1
InChIKey: CJVOLLKLUUNQPQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.45, ALogP 4.2, HBA 4, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3O)CC2)C1=O
InChIKey: KQDWVNLHNXUFGV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.52, ALogP 2.66, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): O=P(O)(O)C#Cc1ccccc1
InChIKey: NBUGGOCWWMRVRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 182.12, ALogP 1.17, HBA 1, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F
InChIKey: SNABIVAIEAPJQO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.39, ALogP 3.68, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CCCCOc1ccc2c(c1)C(=O)c1cc(O)ccc1-2
InChIKey: YNIZLADPUYQUNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.31, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: RDWZVFIIQHIFNP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.28, ALogP 4.51, HBA 4, HBD 1, PSA 50.95, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: NIMABPOMTOUMQY-CCMKKZJMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.58, ALogP 0.53, HBA 5, HBD 4, PSA 133.63, QED 0.43
Compound (SMILES): COC(=O)CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2
InChIKey: GKNOEJHEOCUKOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.47, ALogP 3.09, HBA 6, HBD 0, PSA 66.22, QED 0.62
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ARXWKSCZEHNGDL-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 414.46, ALogP 1.11, HBA 7, HBD 2, PSA 127.49, QED 0.62
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIKey: RMAVCEAOKKMEAX-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 301.3, ALogP 3.56, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccccn1
InChIKey: UZQWTIKXUQVCOB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.64, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: UKDRQUIXSUAECI-LLVKDONJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 2.53, HBA 8, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1
InChIKey: QIOGLIJYNJFTAZ-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 335.36, ALogP 2.39, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): CC(C)(CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1
InChIKey: WZCIBTUVWRCNQK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.35, ALogP 1.99, HBA 6, HBD 1, PSA 91.43, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCC3CCN(Cc4ccccc4C)CC3)c12
InChIKey: RZAZALMJPBUSRY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.56, ALogP 4.65, HBA 7, HBD 1, PSA 80.49, QED 0.54
Compound (SMILES): COc1ccccc1Oc1ccnc2cc(Cl)ccc12
InChIKey: ISULDBYNRBUGMJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.73, ALogP 4.69, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1)N1CCCCCC1
InChIKey: CMMXHLSFNDAIQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.61, ALogP 5.93, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): CCN(C(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1
InChIKey: DBWMBLPVEODIAG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.92, ALogP 5.08, HBA 4, HBD 0, PSA 55.2, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ccc(-c2nc(C)no2)cc1[N+](=O)[O-]
InChIKey: CGQOSZIPGZZCFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.34, ALogP 3.57, HBA 7, HBD 1, PSA 103.32, QED 0.54
Compound (SMILES): CCC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIKey: PJEFKUQXGSJPOL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.39, ALogP 1.58, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1
InChIKey: BWPKHXWZIQYKHQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 379.51, ALogP 2.06, HBA 5, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): COc1ccc2c(c1)cc1c(=O)n(CC(=O)NC3CCCCC3)nc(C)n12
InChIKey: ICCJTMKBWPANDW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 2.42, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): C=CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: JKOBHALMSIJAEV-POHAHGRESA-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 305.38, ALogP 3.3, HBA 6, HBD 0, PSA 47.89, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCC(=O)N1CC(C)OC(C)C1
InChIKey: MOAUVPGJEKGPEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.4, ALogP 0.6, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)c1C
InChIKey: OEZPNRBHNRXLFZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7440.12 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.5, ALogP 3.41, HBA 7, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1
InChIKey: ACVFRZCDKFKNMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.3, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): COc1c(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc2ccccc2c1Br
InChIKey: FCNFXYMKCCNQDM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.35, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): O=S(=O)(NCC(c1ccco1)S(=O)(=O)c1cccs1)c1ccccc1
InChIKey: BMNRTNVAXCSQTF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.5, ALogP 2.83, HBA 6, HBD 1, PSA 93.45, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nn3c(O)c(Cc4ccccc4)c(C)nc23)cc1
InChIKey: ZAHFYWLGSSSIBO-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 359.43, ALogP 4.32, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)OCC(=O)NCC2CCCCC2)cc1OC
InChIKey: FGARDFHMPSZFJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.43, ALogP 2.57, HBA 6, HBD 1, PSA 83.09, QED 0.71
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)o2)cc1
InChIKey: HMPRDZYOUHAIPS-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 370.43, ALogP 3.42, HBA 7, HBD 2, PSA 89.28, QED 0.59
Compound (SMILES): CN(C)C=O.CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ncnc3ccccc23)c1
InChIKey: KFCWFJKUZJHPLE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.6
Compound (SMILES): O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RCWBLNSJMCVKQZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.46, ALogP 2.38, HBA 4, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C
InChIKey: ZKHIRNMZTRDGGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 2.65, HBA 4, HBD 2, PSA 99.34, QED 0.78
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21
InChIKey: RDPWQTVUSPKVRP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.88, ALogP 3.61, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1)c1ccccc1
InChIKey: WQPYHIQZIZRSKE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.6, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCSc1nnc(NC(=O)C(C)Sc2nc3ccccc3[nH]2)s1
InChIKey: SIFMUPYJPSJCCQ-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 365.51, ALogP 3.65, HBA 7, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AJLRIIQUYOPLKR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 4.33, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: VMUXAYKNXLBLOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 4.73, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HXRYBEIWEUJRFW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: ONSAXNWLIRCVND-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 324.42, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC(C)OC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: ZYGDLLQLXFICSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.31, ALogP 2.25, HBA 5, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1
InChIKey: YYLIKJRUDUVNBZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.36, ALogP 3.25, HBA 6, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccco1
InChIKey: FISZZIYIDXQPIF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 327.39, ALogP 4.27, HBA 6, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CSC1=N/C(=C\c2cccc(F)c2)C(=O)S1
InChIKey: HNPCGFQYDATGBU-TWGQIWQCSA-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 253.32, ALogP 3.16, HBA 4, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(c3ccc(OC)cc3)N3CCOCC3)c2)cc1
InChIKey: UULOKGJUQFJROM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 525.63, ALogP 3.31, HBA 7, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): CCN(C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C)C1CCS(=O)(=O)C1
InChIKey: RBYVDIWECBUMFS-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 419.5, ALogP 1.68, HBA 7, HBD 0, PSA 98.57, QED 0.66
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: IYDMCAIHPVAOCX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.63
Compound (SMILES): COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21
InChIKey: CESGWQXBATXJJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.39, ALogP 0.99, HBA 7, HBD 3, PSA 115.29, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12
InChIKey: QNVLTVPAHUDLMN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.51, ALogP 2.14, HBA 8, HBD 1, PSA 128.98, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)cc1
InChIKey: XGGZVHWYCSXYTL-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 331.42, ALogP 4.85, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: FTKNIIIGCMBETL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.91, ALogP 3.33, HBA 3, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1
InChIKey: TXNUDZMPVUJXKJ-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 570.68, ALogP 4.94, HBA 10, HBD 1, PSA 105.2, QED 0.24
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1.Cl
InChIKey: NMIOCNKXLNVFQS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.69, ALogP 4.24, HBA 6, HBD 0, PSA 73.82, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO
InChIKey: YEWDDWUABJHLIK-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 305.34, ALogP 0.86, HBA 8, HBD 2, PSA 102.16, QED 0.76
Compound (SMILES): CCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: DJCAGMWMFPMXHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.41, ALogP 2.76, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: FEDXJSOMVFWDKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.64, ALogP 6.1, HBA 6, HBD 1, PSA 58.87, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: FMPFZKLEPMVDPB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.43, ALogP 1.34, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NC2CCCCC2)c1C
InChIKey: BODWQUTUYJEHLG-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 382.5, ALogP 4.4, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)CC2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIKey: UVKYPKNCQJIGKV-MZHMFARDSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): CCCCCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1
InChIKey: CFPPNQFXZOSOJE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.49, ALogP 2.79, HBA 4, HBD 2, PSA 70.67, QED 0.52