lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)nnc2-c2cccs2)cc1
InChIKey: DXXCGXUHIXJFCJ-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 317.42, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3cccs3)nc2c1
InChIKey: PTIGOBJLPAWEKU-WQLSENKSSA-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 285.32, ALogP 3.61, HBA 5, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): COc1ccccc1CN1CC(C(=O)NCCCc2ccc(F)cc2)CCC1=O
InChIKey: VGQZZHKPDABZDB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.48, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
InChIKey: KXCUVDUQGPMRFX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.5, ALogP 3.24, HBA 6, HBD 1, PSA 89.02, QED 0.77
Compound (SMILES): CC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
InChIKey: AXVRIIPLDKZNLT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.27, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(CN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: BZPOLIUVMZPNBC-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 383.92, ALogP 3.66, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc34)C(=N)N12
InChIKey: ALGBWVDEPXFAMU-UZIRPGAUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.48, ALogP 3.72, HBA 5, HBD 2, PSA 84.67, QED 0.59
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1=NCCS1
InChIKey: FRKLLUCVIUJCTF-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 311.45, ALogP 1.93, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): OCC12COC3c4ccccc4C(OC1)N32
InChIKey: KBEWMKWVRLHQLS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 0.79, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): CC(C)(C)C1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1
InChIKey: IJZLULMDADBXSG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.93, ALogP 5.13, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: NPFJVWLMNUUKRR-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.41, ALogP 2.67, HBA 3, HBD 4, PSA 103.45, QED 0.52
Compound (SMILES): O=P(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: AKWHZMCHGZLRJT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.38, ALogP 3.49, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(C(C)C)cc1
InChIKey: SFSGPMOJUXDWLW-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 368.48, ALogP 4.08, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccccc1
InChIKey: PKCVNITZGQCHCV-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 202.22, ALogP 2.84, HBA 4, HBD 2, PSA 73.63, QED 0.73
Compound (SMILES): C=CCSc1ncc(CO)n1Cc1ccccc1
InChIKey: ZSRPEHIUFWGZOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 2.7, HBA 4, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1
InChIKey: GLXAMGZCILXDKM-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 382.49, ALogP 4.66, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CCCC(=O)N(c1ccc2oc(C)c(C(C)=O)c2c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: XLIARUMKZCLTJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 443.48, ALogP 4.16, HBA 6, HBD 1, PSA 121.96, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc3ccccc32)c1
InChIKey: GCADHEHQOHYNNR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.38, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): C[N+]1(CC2COC3(CCCCC3)O2)CCCCC1.[I-]
InChIKey: PJJCUWDGKLOADA-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.39, ALogP 2.69, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): O=C(c1ccccc1Cl)N1CCNCC1
InChIKey: UKXGHBPPSTVPJO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.69, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: JXYKSKNSRIFUQL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.45, ALogP 2.44, HBA 3, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)cc1
InChIKey: HXFTTYJLIHBFTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.54, ALogP 4.26, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: XKZAGDFZPGQDNX-MOSHPQCFSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.42, ALogP 3.58, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1
InChIKey: WWGWJOHBDMYLBT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.46, ALogP 3.74, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1
InChIKey: JIWGPJBRVVFNPO-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 408.5, ALogP 3.62, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC1CCSC1=O
InChIKey: GNSSMYZHYCQVSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.2, ALogP 2.52, HBA 4, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)Nc1cccc(O)c1
InChIKey: FPGJASXLCUUQHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.4, ALogP 2.09, HBA 5, HBD 3, PSA 95.08, QED 0.59
Compound (SMILES): CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCc1ccco1)O2
InChIKey: OWGQHWVHMOBBLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 2.27, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: ASHOHKKXBNHRGM-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 338.41, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CC(C)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NDSWUSHBIQORRV-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 277.39, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCC(CN2CCCC2)CC1
InChIKey: IMLQKBZVBXYXPA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): NS(=O)(=O)OCC1CCCCC1
InChIKey: ISOXZEXYFPMWRL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 193.27, ALogP 0.79, HBA 3, HBD 1, PSA 69.39, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)NCC2CCCCC2)cc1
InChIKey: QJDPSMQHKOZDHF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.47, ALogP 3.39, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Cc1cc(O)c(C(c2cccc(Cl)c2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: AOQYRKGIGSNKTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490, ALogP 5.07, HBA 6, HBD 1, PSA 61.85, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nn2cnnc2)oc2ccccc12
InChIKey: UFZGCEHJTOJENX-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 663.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 242.24, ALogP 1.72, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2cccc(OC)c2oc1=O)c1ccc(OC)cc1
InChIKey: SANWKUSGTHDNMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.44, ALogP 3.23, HBA 7, HBD 1, PSA 104.07, QED 0.44
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12
InChIKey: YQGVCYMVAYBRKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.57, ALogP 2.98, HBA 7, HBD 0, PSA 75.74, QED 0.44
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCc1ccco1
InChIKey: VDAPWDPXYNYTJW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.57, ALogP 3.69, HBA 9, HBD 1, PSA 94.95, QED 0.34
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3sccc3C)oc2C)CC1
InChIKey: JMDJQRRDVHJENP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.59, ALogP 3.99, HBA 7, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): Cc1cnc(C(=O)NNC(=O)c2ccc(Br)cc2)cn1
InChIKey: YDXNVEKPWOPIOB-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 = 9676 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.16, ALogP 1.62, HBA 4, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): O=C(OCCN1CCCCC1)c1ccc(O)cc1
InChIKey: ZDJLYGFMGQCTNH-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 249.31, ALogP 2.03, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COC(=O)c1cn(NC(=O)CC2CCCCC2)c(=O)c2ccccc12
InChIKey: FZNQWTHTJAGQPK-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 342.4, ALogP 2.83, HBA 5, HBD 1, PSA 77.4, QED 0.87
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(-c2ccc(O)cc2)c1
InChIKey: GHXRGVSUUCZSMZ-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 309.41, ALogP 4.37, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1
InChIKey: LSNOHYQIJSBYPH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1
InChIKey: KURDVQDHYKTQIA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.53, ALogP 3.44, HBA 7, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)c(C)cc4o3)CC2)cc1
InChIKey: DNYZWNGLRFDTNF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.46, ALogP 3.38, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)c1
InChIKey: KYRNJFFRWVJUKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.54, ALogP 3.36, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CSCC(=O)N1CCCC(CNC(=O)c2ccccc2Cl)C1
InChIKey: MLELSSITFJODKH-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 340.88, ALogP 2.67, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cl.O=C(O)c1ccc(CNCc2ccc(Cl)cc2Cl)cc1
InChIKey: CQGOJRWCIQWICE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.18, ALogP 3.98, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21
InChIKey: NWIGQIBEGRCTTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 3.64, HBA 6, HBD 1, PSA 90.29, QED 0.63
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
InChIKey: MCLXGPFUHLXFEK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 18818.1 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.26, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): COC(=O)c1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: CJOVVVGWWPLTDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 2.76, HBA 6, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): C1COCCO1.Cc1cc(C)c2nc(Nc3nc(O)cc(-c4ccccc4)n3)nc(C)c2c1
InChIKey: WVCNHZVUOFJGGL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.52
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1
InChIKey: NPKUTLKNERAJAY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 534.68, ALogP 4.15, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)nc1
InChIKey: WMNYPFATQWRCEO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.78, ALogP 2.8, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(NC(=S)N1CCOCC1)C12CC3CCC(CC(C3)C1)C2
InChIKey: NZJJSJDGHKYNJE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.47, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)c(Cl)c1
InChIKey: DUFRITUPSZKACX-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.29, ALogP 6.33, HBA 3, HBD 0, PSA 36.68, QED 0.4
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CCCCC1
InChIKey: PSCNSSZAKIBMJY-DHZHZOJOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.57, ALogP 4.24, HBA 8, HBD 0, PSA 98.69, QED 0.43
Compound (SMILES): CCCN1CN=C(S)N(c2cccc(C)c2C)C1
InChIKey: GCIVSMPSTFUWAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.41, ALogP 3.04, HBA 3, HBD 1, PSA 18.84, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc2cccnc12
InChIKey: QAYFQKDEZOJHQO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.34, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIKey: BCPGHOLXXWXVIO-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.66, ALogP 5.81, HBA 2, HBD 3, PSA 53.16, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: JZRMQNWNCVZXKE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 354.44, ALogP 3.53, HBA 6, HBD 0, PSA 62.51, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c1ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c1n2C
InChIKey: WATKPNDHCIIASE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.5, ALogP 3.18, HBA 8, HBD 0, PSA 64.88, QED 0.49
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: AYRIXCOTBQJLJL-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 398.85, ALogP 2.86, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)c(OC)c1
InChIKey: CNQKXOSQLCMWGP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.45, ALogP 3.59, HBA 6, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIKey: LXVIRNFYZXYNHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.2, ALogP 2.46, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4ccccc4)CC3)c2c1
InChIKey: ADPVKUUZPGSJON-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 335.41, ALogP 3.03, HBA 4, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1
InChIKey: DNXUSPRQBHFAKZ-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 = 12088.81 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.35, ALogP 3.52, HBA 2, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N/C=C\c1nnnn1-c1ccccc1
InChIKey: URUFGSATINYLFR-KTKRTIGZSA-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 361.33, ALogP 3.77, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccccc2)cs1
InChIKey: KBVSQSKLMDSKEE-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 364.26, ALogP 5.76, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): COCCNC(=O)c1c(N)sc2c1CCCC2
InChIKey: KSKNLWPBILDIAQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.35, ALogP 1.59, HBA 4, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C
InChIKey: DUOQCLHDLZEAPO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.45, ALogP 0.92, HBA 7, HBD 0, PSA 84.62, QED 0.7
Compound (SMILES): NC(S)=NNC(=O)c1cccc(Cl)c1
InChIKey: DRCDKPCXWJSZKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.69, ALogP 1.23, HBA 2, HBD 3, PSA 67.48, QED 0.31
Compound (SMILES): Cc1cn(C2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O
InChIKey: OYMWESKOJUUSJH-PMDVUHRTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.23, ALogP -1.66, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): Cl.NCC(O)c1cc(O)c(O)cc1F
InChIKey: QGDCLYPALFHCCD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1
InChIKey: ZKNMJBZSLDLYAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.46, ALogP 3.08, HBA 6, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): CN(C)C(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: IWGIJSNQGSIQMV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.39, ALogP 1.41, HBA 6, HBD 1, PSA 71.25, QED 0.82
Compound (SMILES): COc1cccc(-n2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)c1
InChIKey: GUPHHGSEZRCDSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.41, ALogP 5.27, HBA 4, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1
InChIKey: HUHIVBGDHNQFOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 486.62, ALogP 2.91, HBA 7, HBD 1, PSA 103.7, QED 0.4
Compound (SMILES): S=C(NCc1cccs1)Nc1ccc(Cl)cc1
InChIKey: ANVVIEMRCRWEDO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.82, ALogP 3.89, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CSc1nsc(SC)c1C(=O)OCC(F)(F)F
InChIKey: ZZPYXHXXYFHVSC-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 303.35, ALogP 3.31, HBA 6, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): COC(=O)NC(c1ccccc1)C(C#N)C(=O)OC
InChIKey: JTJGABOYGFEXJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.26, ALogP 1.4, HBA 5, HBD 1, PSA 88.42, QED 0.83
Compound (SMILES): CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIKey: RJPXJJHSZBDRMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.86, ALogP 4.34, HBA 4, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: FKYWOIWVTQIBQX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.53, ALogP 3.71, HBA 7, HBD 1, PSA 84.14, QED 0.51
Compound (SMILES): CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIKey: JFNWQCMWKSJBEF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.35, ALogP 1.77, HBA 6, HBD 0, PSA 76.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O
InChIKey: NIEPFFACVBWEKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.36, ALogP 3.76, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)c1
InChIKey: SMFGEJSRKLKYEH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.48, ALogP 2.44, HBA 6, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCCN2CCOCC2)c1
InChIKey: XNBHIJOEQKCAFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.44, ALogP 1.3, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2ccccc21
InChIKey: ITZLMJGZMWBJSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 609.08, ALogP 3.62, HBA 9, HBD 2, PSA 129.89, QED 0.24
Compound (SMILES): COc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1
InChIKey: CYRINNQESKZHGL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.38, ALogP 2.93, HBA 6, HBD 1, PSA 51.97, QED 0.88
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCc2ccccc21
InChIKey: ZVJYASCNCSXZCM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 395.48, ALogP 2.46, HBA 6, HBD 1, PSA 75.43, QED 0.51
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccccn3)c(=O)n12
InChIKey: ZBOIONHPYBFHGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.34, ALogP 1.39, HBA 6, HBD 1, PSA 76.36, QED 0.79