lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c4c(cccc24)CC3)C1=O
InChIKey: UERKEUZFSMPVBM-RGEXLXHISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.45, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
InChIKey: UHXZXBLFBFMHIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.8, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O
InChIKey: JWWHLDSWTPNVCQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.88, ALogP 3.55, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CC(=O)Nc1ccn(-c2ccccc2)n1
InChIKey: AJAGRYDBLGRURH-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 201.23, ALogP 1.83, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Nc1cccc(Nc2ccccc2)c1
InChIKey: VJTZHXQAZLGBHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(=O)N2C(C)C)cc1
InChIKey: AORGQHGLPNHOTR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.39, ALogP 2.05, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F
InChIKey: KZWUKANMYHSJLO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.35, ALogP 4.86, HBA 6, HBD 3, PSA 89.17, QED 0.61
Compound (SMILES): CCc1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: YWMIXGFRIQPZMT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccccc2F)cc1
InChIKey: RGGLNHBGQFNARU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.53, ALogP 3.58, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCC2)c(Br)c1
InChIKey: CWXGKTYLHLGAPW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.21, ALogP 3.15, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1
InChIKey: MRJHEYUFJPRHES-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 1.87, HBA 6, HBD 2, PSA 112.81, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1
InChIKey: XMAQPTVUCNWFCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.43, ALogP 3.52, HBA 6, HBD 0, PSA 62.05, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)c1
InChIKey: FXHCWFHRHJIQCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.85, ALogP 5.52, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc21
InChIKey: LFIGOPUQSSVGOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.94, ALogP 2.12, HBA 6, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)cc1
InChIKey: NYIUUBLYXKUNFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 4.3, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): CC1=NC(=O)C(N=Nc2ccccc2)N1c1ccccc1
InChIKey: HVTKMMYIUYGONQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.31, ALogP 3.56, HBA 4, HBD 0, PSA 57.39, QED 0.81
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCC(C(=O)O)CC4)c3c2)cc1
InChIKey: HOUQLBWECNACGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 3.3, HBA 5, HBD 1, PSA 86.63, QED 0.72
Compound (SMILES): CC1CCc2c(sc(NC(=O)CSc3nc[nH]n3)c2C#N)C1
InChIKey: PDJOHLRFTROLDZ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.44, ALogP 2.59, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): CCc1cc2ccccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NJYSCYPHBCFURR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 3.47, HBA 5, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIKey: CVGLJDNSQWTQAP-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 430.34, ALogP 4.98, HBA 4, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIKey: LAYFCLYEMCJTRA-ABAIWWIYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.31, ALogP 1.86, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1
InChIKey: OQMPGXNNSYVJCT-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 283.28, ALogP 2.62, HBA 4, HBD 1, PSA 72.45, QED 0.8
Compound (SMILES): O=C(O)C1CCN(c2ncnc3ccc(-c4ccccc4C(F)(F)F)cc23)CC1
InChIKey: GYJAIXHAWMVGTO-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 401.39, ALogP 4.62, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): C=C1CCc2c([nH]c3ccc(OCC(C)C)cc23)C1=O
InChIKey: ZWJPRXUXVGPEJZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 3.89, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: HHEIDBHTBYCVHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.55, ALogP 5.11, HBA 5, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): C=CSc1sc(Cl)c(N(CC)CC)c1[N+](=O)[O-]
InChIKey: LINRJQXYQHMTQH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.81, ALogP 4.39, HBA 5, HBD 0, PSA 46.38, QED 0.44
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S
InChIKey: OWEKIJTVEPVMLJ-DHZHZOJOSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1122.06 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.33, ALogP 1.87, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1C
InChIKey: RKGQNIQBHJAFRY-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  28714 nM (pChEMBL 4.541999816894531)
Descriptors: MW 347.37, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cc(C)on2)n1
InChIKey: HZJYOKODVJEGCS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.34, ALogP 2.12, HBA 6, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)N(C)Cc4ccccc4)cc32)c1
InChIKey: NDDYJHKYUDBURU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.64, ALogP 5.9, HBA 3, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: WESCNKPYTMFUIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 65.59, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: AUAYMJLUZNBPQT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: GJYFABQGXJFPBM-ACFKGSFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.58, ALogP 2.45, HBA 9, HBD 0, PSA 135.12, QED 0.28
Compound (SMILES): N=C(NOC(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: PKILLTJAGYUDIJ-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 320.15, ALogP 2.53, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): COC(=O)CCC(=O)c1oc2ccc(OC)cc2c1N
InChIKey: LKHCWMSDKRCJDR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.28, ALogP 2.16, HBA 6, HBD 1, PSA 91.76, QED 0.66
Compound (SMILES): CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-KCXPTXFHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c(C)c1
InChIKey: GOGMNEZMKOGPJX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.99, ALogP 5.99, HBA 5, HBD 0, PSA 63.16, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)on2)c(OC)c1
InChIKey: MYKFBKYCDBCZGA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): Cc1cc(C)c(C)c(OCCCn2ccnc2)c1
InChIKey: KHQXJRWJHCVXGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.34, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Cc1cccc(NCCNc2cccc(C)c2)c1
InChIKey: WXEZZUDLDARSKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.35, ALogP 3.83, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIKey: XNRPWZMOVUAHLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CN(CCC#N)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: BPQXSEFBTATIND-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 2.29, HBA 4, HBD 1, PSA 90.27, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C
InChIKey: WKRQLEPAASCSAK-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 294.33, ALogP 2.78, HBA 6, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccccn3)sc2c1
InChIKey: HZHJFLCQYCWEIU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cc(C)nc(SCC(=O)NCc2ccco2)n1
InChIKey: KUWQHFNIKUBNCW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 277.35, ALogP 2.09, HBA 5, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: CKLNJEVAHISUMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.55, ALogP 1.7, HBA 8, HBD 1, PSA 116.17, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: QDEGMPXTGWEAPT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 309.37, ALogP 3.34, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCc4ccccc43)C2=O)c1
InChIKey: YTCVCFKBRWLTLX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 2.39, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)C1
InChIKey: SOMPQNVKUPBLEK-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 327.41, ALogP 2.78, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O
InChIKey: KIXYIVXVBMJTJS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.33, ALogP 3.8, HBA 3, HBD 1, PSA 35.83, QED 0.91
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccco3)c3ccccc3n2)c(OC)c1
InChIKey: KBOPZZXCRGKMTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.44, ALogP 4.52, HBA 6, HBD 2, PSA 85.62, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: XSEHESLMEDLNFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.54, ALogP 4.37, HBA 6, HBD 1, PSA 73.1, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)csc1-c1ccccc1
InChIKey: VQSIMGZYWMLUOD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.39, ALogP 4.88, HBA 4, HBD 1, PSA 72.24, QED 0.54
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1
InChIKey: PCLLQVIUHMRPBF-ZRDIBKRKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.33, ALogP 0.79, HBA 6, HBD 1, PSA 87.73, QED 0.47
Compound (SMILES): CCC(=O)Oc1ccc2oc(=O)cc(C)c2c1
InChIKey: BUBWUDTZAZFZKT-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 232.24, ALogP 2.42, HBA 4, HBD 0, PSA 56.51, QED 0.45
Compound (SMILES): CC(C)CCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: NDIHULUEHHAOBD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 3.56, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CCOCC(=O)Nc1cccc(Br)c1
InChIKey: XSYYMSZVVJSLHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.11, ALogP 2.42, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DNGJJYVHIKVBCQ-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 521.64, ALogP 3.17, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)Nc1ccccc1
InChIKey: DKQRAHUZMNXWFV-MDZDMXLPSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 215.26, ALogP 1.59, HBA 3, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): Cc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIKey: NMXNNBMGMUREIP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 4.41, HBA 5, HBD 0, PSA 53.08, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1
InChIKey: VGIAKDMQQYNPLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.19, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2
InChIKey: JQNRRYBMONLNDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.37, ALogP 3.31, HBA 7, HBD 1, PSA 120, QED 0.56
Compound (SMILES): O=C(O)Cc1c(O)ccc2ccccc12
InChIKey: JXCXDZUOPZXGIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.21, ALogP 2.17, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CCC2
InChIKey: BJFBZCMAPVQWEQ-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 289.38, ALogP 3.58, HBA 3, HBD 1, PSA 59.16, QED 0.85
Compound (SMILES): CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: DUHWNWJTZXGGBY-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.7, ALogP 3.17, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2cccs2)N3)sc(C)c1C
InChIKey: OGEASZXVZWLMSL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 5.71, HBA 8, HBD 2, PSA 85.25, QED 0.44
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: IOCVUNCRHJFVRZ-JWPAVCNXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 827.98, ALogP -1.16, HBA 11, HBD 12, PSA 306.2, QED 0.07
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DULLINYUQQESBK-PICNGLBESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 573.67, ALogP 4.27, HBA 6, HBD 0, PSA 81.08, QED 0.38
Compound (SMILES): Cc1ccc2nc(NCCC(=O)O)nc(-c3ccccc3)c2c1
InChIKey: DTPLBMZQZYRCFA-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 307.35, ALogP 3.49, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: ANIYBQKJLOCTTB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.57, ALogP 3.61, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): COc1cc(/C=C2/SC(N)=NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: DHQUWXZBFZOETI-VIZOYTHASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.37, ALogP 3.23, HBA 9, HBD 1, PSA 160.19, QED 0.42
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
InChIKey: OGWVNBMJFPRUIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.21, ALogP 1.36, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1
InChIKey: UMHHZEUNINSSFR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.5, ALogP 3.59, HBA 6, HBD 2, PSA 117.93, QED 0.36
Compound (SMILES): Cc1cccc(O)c1C
InChIKey: QWBBPBRQALCEIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 122.17, ALogP 2.01, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: YFHWDFSHOGJEEG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.79, ALogP 3.36, HBA 7, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3cnn12
InChIKey: WJVXOWLIUZTXHT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 247.26, ALogP 2.4, HBA 4, HBD 0, PSA 47.26, QED 0.35
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2CCc3ccccc32)CC1
InChIKey: VVKWHVJVJIJNTO-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 287.36, ALogP 0.77, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(Br)o1
InChIKey: DXKHDGIGQDOAKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.77, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1
InChIKey: CJSUZXXMBIPCBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.56, ALogP 4.42, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1
InChIKey: CDPKQGUFQABMHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.41, ALogP 2.69, HBA 6, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1.Cl
InChIKey: NBXMSDVBCARJHB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.4, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC(C)O1.O=C(O)C(=O)O
InChIKey: CAQMAPBXQIMRLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.46, ALogP 2.09, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1
InChIKey: IOKAAAPSCAYDQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.4, ALogP 2.02, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PWGMEYDBPPCPMQ-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 = 2126.53 nM (pChEMBL 5.670000076293945)
Descriptors: MW 298.34, ALogP 4.14, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCOCC2)c1O
InChIKey: NUQHIMKPLURKFY-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 345.83, ALogP 4.6, HBA 5, HBD 1, PSA 57.42, QED 0.82
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3cccc(F)c3)ccc2n1C
InChIKey: ARVNUBGNNACWMA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.32, ALogP 3.66, HBA 3, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(-c2cccs2)s1
InChIKey: OYPOEZVOLGZFQV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.41, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: XWFXYAYRMPPTOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.43, ALogP 4.65, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1ccc(CNC2=NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1
InChIKey: ILEYVOBLJLOPAR-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 397.5, ALogP 3.43, HBA 5, HBD 2, PSA 79.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1
InChIKey: ZNSQGMLHBXNYPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.42, ALogP 2.63, HBA 3, HBD 2, PSA 89.26, QED 0.88