lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1
InChIKey: STHGYDPUKPWQSD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.79, ALogP 2.6, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: IVVLOZPZBSDULJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 566.12, ALogP 5.19, HBA 5, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2cccc3ccccc23)c(O)n1
InChIKey: LTUAOGFECIPAMP-ZHACJKMWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.36, ALogP 4.45, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)no1
InChIKey: DNXCTGVDGFRAPH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 393.47, ALogP 4.27, HBA 6, HBD 2, PSA 96.7, QED 0.49
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIKey: GJYSHYWCXASKOX-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 462.5, ALogP 4.59, HBA 6, HBD 0, PSA 62.47, QED 0.39
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)cc1Cl
InChIKey: IDPUBFNMEGKAOH-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.13, ALogP 5.76, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1c1ccc(O)cc1
InChIKey: YIPZYGCMVAMSCZ-NQDFZQDQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.4, ALogP 3.95, HBA 5, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: HVWSIKMVMCBTKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.31, ALogP 3.68, HBA 6, HBD 1, PSA 90.18, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1
InChIKey: YBDWXTQHXYSWMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.88, ALogP 5.5, HBA 6, HBD 2, PSA 97.16, QED 0.43
Compound (SMILES): O=C(CSc1[nH]cnc2nncc1-2)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: IVWLBDDQLIVONB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.43, ALogP 3.44, HBA 7, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4ccco4)ncnc32)c(Cl)c1
InChIKey: HWMLYXGZKODCID-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9498 nM (pChEMBL 5.021999835968018)
Descriptors: MW 374.23, ALogP 4.39, HBA 6, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): Nc1cc(C2CCCC2)nn1-c1ccccc1
InChIKey: CYEJSDIIYMALPN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.31, ALogP 3.11, HBA 3, HBD 1, PSA 43.84, QED 0.86
Compound (SMILES): N#Cc1c(NC(=O)CSC2=NCCS2)sc2c1CCCC2
InChIKey: FELKDIILSAVPNN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.5, ALogP 3.27, HBA 6, HBD 1, PSA 65.25, QED 0.92
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC
InChIKey: LXMBKDNIUZVTBP-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 478.56, ALogP 4.15, HBA 10, HBD 1, PSA 103.53, QED 0.35
Compound (SMILES): [O-]c1c[n+](-c2ccc(-[n+]3cc([O-])on3)cc2)no1
InChIKey: ULRPANCWYRHBGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.18, ALogP -1.64, HBA 6, HBD 0, PSA 105.94, QED 0.5
Compound (SMILES): Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: VBOJGMYOTLQJGW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.33, ALogP 3.57, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1ccccc1O)SC2
InChIKey: CDTRHNXTYFNMBG-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 tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.46, ALogP 5.19, HBA 3, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIKey: OVYRDLBANOFUFM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 544.93, ALogP 5.48, HBA 9, HBD 0, PSA 146.26, QED 0.17
Compound (SMILES): N#Cc1ncc(Cc2ccccc2)nc1C#N
InChIKey: DNHHMCCHHKLHOQ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  11253 nM (pChEMBL 4.948999881744385)
Descriptors: MW 220.24, ALogP 1.81, HBA 4, HBD 0, PSA 73.36, QED 0.77
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)cc1
InChIKey: JCTOSNXWCPXGLF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.75, ALogP 3.3, HBA 4, HBD 0, PSA 35.01, QED 0.47
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PUZBQFZUVOFGBV-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 367.9, ALogP 6.13, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(N3CCNCC3)nc21
InChIKey: ROCDNVQGRRYZGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.49, ALogP 1.4, HBA 9, HBD 1, PSA 90.1, QED 0.52
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-OMCWFXPWSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)c1
InChIKey: BMUWSFTUTHJQBY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 4.63, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIKey: YQOUPYBWTAEUAX-ACCUITESSA-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 431.44, ALogP 4.36, HBA 6, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1ccc(Cl)c(Cl)c1
InChIKey: HLCMJMFCNZHCNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.26, ALogP 4.02, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)nc(-n2cc(Br)cn2)n1
InChIKey: HZDNRTHRWVGDGI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.17, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(COc2ccsc2C(=O)O)cc1
InChIKey: XEHCQEAFPAXMLR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 5711 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.38, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: RUPJJPLLFSDCPN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.29, ALogP 3.85, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(NCc3cccc(Br)c3)nc2n1
InChIKey: CYFBYBKDBSTKOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.21, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-OAHLLOKOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIKey: BVQNBGIFSSTTAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.82, ALogP 1.46, HBA 6, HBD 1, PSA 87.64, QED 0.87
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccccc2F)s1
InChIKey: IABGFGCHFSXSMN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.34, ALogP 3.77, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(c1cnccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: ORCCIKBWWBFJKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 426.59, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): CC(=O)C(C(C)=O)c1c(Cl)c(O)c(O)c2c(C(=O)c3ccccc3)coc12
InChIKey: IIXFNJQVQREYEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.79, ALogP 3.99, HBA 6, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WEAFUVMMNSMLJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 497.02, ALogP 4.72, HBA 7, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): Cc1ccc(NC(S)=NNC(C)(C)C)cc1
InChIKey: NZYMPIGYJXJCMV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.37, ALogP 3, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1
InChIKey: XJBNAGZFOCCCHZ-MDZDMXLPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.42, ALogP 2.85, HBA 5, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1
InChIKey: WGICCZGJTWGSLT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 1.89, HBA 7, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
InChIKey: FATWATXXAJFBMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.6, ALogP 4.48, HBA 7, HBD 1, PSA 93.26, QED 0.32
Compound (SMILES): CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: DXOUPWUEJHBEGQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.41, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): c1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1
InChIKey: GJADDFHYLPUPBD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: ZWBAQFXYMXGBEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.78, ALogP 4.57, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): COc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIKey: FRZIAIPAFVZFID-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 413.35, ALogP 3.29, HBA 9, HBD 1, PSA 151.66, QED 0.46
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1
InChIKey: RNNJTHBMRWCVPA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.3, ALogP 2.67, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: ZSLNWKWPZVVIHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.45, ALogP 2.28, HBA 7, HBD 1, PSA 73.85, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LSNANDNWFJUUDV-BUHFOSPRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 5.03, HBA 3, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: YQHWKUOQPWPMCH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.91, ALogP 5.28, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: IVPPXEBYDMTEQN-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.42, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cnsn1
InChIKey: VAHYQQXXGYMEIG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.35, ALogP 1.63, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CCNc1ncc2ncc(=O)n(C3CC3)c2n1
InChIKey: YHIGKRWMMAMOII-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 231.26, ALogP 0.95, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): S=C([S-])O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21.[K+]
InChIKey: IGULCCCBGBDZKQ-MMLQJJPSSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12
InChIKey: MUEWTXJMZDEHDX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.32, ALogP 3.18, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C
InChIKey: KOHAFBWLWQFBFU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.39, ALogP 2.52, HBA 6, HBD 0, PSA 50.5, QED 0.69
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1
InChIKey: MLBOFVIJSTYQSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
InChIKey: WQLVRNOGRGIKAA-XFXZXTDPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 2.47, HBA 8, HBD 1, PSA 92.42, QED 0.8
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: MMKSWHUGCQHRDI-FIXWTPSTSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.64, ALogP 6.56, HBA 4, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc2nc(O)sc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: DAUREAJYEYAIKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.65, HBA 6, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): CCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21
InChIKey: UQJIGZLQFXALLE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.38, ALogP 2.83, HBA 9, HBD 1, PSA 135.01, QED 0.41
Compound (SMILES): CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SGNIXJCUFHSJEL-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 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1
InChIKey: LCIZNURUWMASGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: PWAJCFGQHHRUJH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 486.46, ALogP 3.15, HBA 9, HBD 2, PSA 162.14, QED 0.2
Compound (SMILES): CCCOC(=O)/C(=C\C=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: OAGKLZAKVHNOBE-MKILNOHCSA-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 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O
InChIKey: DVOZOHPFZNCFDJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.41, ALogP 3.05, HBA 5, HBD 2, PSA 56.13, QED 0.84
Compound (SMILES): CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AVSSLMKBZWUXBN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 481.62, ALogP 2.55, HBA 8, HBD 0, PSA 90.09, QED 0.38
Compound (SMILES): c1cncc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: PEXBPLITWLOELY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5007 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UQDAGNYDBCICLZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.39, ALogP 2.71, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): C=CCn1c(-c2cccs2)nc2ccccc21
InChIKey: BOIULSZITPGODO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.33, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUIVVSQUZWZUMA-XRCYRVQWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 631.8, ALogP 4.02, HBA 8, HBD 1, PSA 101.31, QED 0.25
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
InChIKey: UACUPGDFGUTYOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.46, ALogP 0.98, HBA 8, HBD 1, PSA 150.9, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: CRTXHVXRSFHBOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: TZXFZUFEWIBFFR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.44, ALogP 2.47, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIKey: HNUVVSFWZWKSPB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.64, ALogP 5.7, HBA 6, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3nc2O)N2CCOCC2)cc1
InChIKey: PLAXJPOQMAQNTO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.54, ALogP 3.02, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: XYCPVZWZTAVBMS-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 429.92, ALogP 3.57, HBA 9, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(C)c2)s1
InChIKey: LXHMWYQPFJWMIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 4.29, HBA 9, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2
InChIKey: INABJDDLWNMADL-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.32, ALogP 3.72, HBA 2, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Fc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: STXSPDSVGOEMPM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: MGLIKLHKWCWRBW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.41, ALogP 4.78, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1
InChIKey: YNXMUUVYVNXPMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.51, ALogP 4.56, HBA 8, HBD 0, PSA 74.06, QED 0.35
Compound (SMILES): COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PEXDQBIIYNZYBT-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.49, ALogP 3.2, HBA 6, HBD 1, PSA 73.02, QED 0.78
Compound (SMILES): CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: GGIUCRJUEPQOQC-JQIJEIRASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.53, ALogP 4.86, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: GCWHRYFPPMYIMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.88, ALogP 3.81, HBA 4, HBD 0, PSA 43.41, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: ANKLFTUONHBJJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): COc1ccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC
InChIKey: QKSGRSQVRBFFEB-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 432.35, ALogP 5.04, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIKey: OIEZQGTXHKRASP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 306.37, ALogP 2.21, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: RVHJEXYTNXTKCJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.42, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.84