lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccc2c(c1)OC(C)(C)CC2=O
InChIKey: LBRZAHMGYPSTCZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.39, ALogP 3.76, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccc(O)cc1)c1cccc2cccnc12
InChIKey: KVFNSUPFXGYOKN-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIKey: TWOWSRSKGJSZHZ-LWVOUPCSSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 772.86, ALogP 1.03, HBA 10, HBD 5, PSA 207.15, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccccc1Cl)cn2C
InChIKey: YXESWZHVPLFIJF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.97, ALogP 3.15, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC2CCCO2)cc1
InChIKey: OETJSYXGMMVLTI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 4.52, HBA 6, HBD 1, PSA 89.21, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1cccs1
InChIKey: SOMKSZQUCGGTRJ-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 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)o1
InChIKey: HNVBLKHTUNOBJK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.84, ALogP 4.25, HBA 4, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: BVFMRMYKLFNXLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.33, ALogP 4.21, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O
InChIKey: PTPIWWHPBDMUPZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 332.43, ALogP 3.39, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCOCC3)c1n2C
InChIKey: HTBQULYJXXOFLV-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 282.35, ALogP 2.27, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: JFBPFUKXMKPLCX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 373.41, ALogP 3.41, HBA 5, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: KCZRIODRTNJXOY-VAWYXSNFSA-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 253.3, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1
InChIKey: XVNMFSOURSZTDG-WRBCWBSPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.33, ALogP 2.63, HBA 4, HBD 1, PSA 70.68, QED 0.82
Compound (SMILES): C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: JCPMMCWEZKWTTL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 3.56, HBA 5, HBD 0, PSA 53.72, QED 0.67
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc(F)c2)cc1
InChIKey: QPSNWMWKJWYOMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.28, ALogP 4.31, HBA 3, HBD 0, PSA 27.96, QED 0.74
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: BVBNMKUQDVVCCJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.44, ALogP 2.2, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1
InChIKey: QBXUIWRVPNNSEM-FNORWQNLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.25, ALogP 3.19, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC1CCCc2ccccc21
InChIKey: WAFMSBTYJSTFGL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.45, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F
InChIKey: KIGZXZVQNMKEFQ-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 366.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2c(C)cccc2s1
InChIKey: JUAZEIBBWPALEA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.54, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2
InChIKey: XSUFTDCHOFQYOG-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 353.33, ALogP 2.58, HBA 6, HBD 1, PSA 87, QED 0.73
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: HGZDNPZGDNQMNC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.33, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1
InChIKey: XBCVXADUYJZLKZ-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 298.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1
InChIKey: WYIKAJASMFPOTN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.45, ALogP 4.67, HBA 5, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-RPRRAYFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC
InChIKey: FMRHPEFTSDIZEM-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468, ALogP 4.02, HBA 10, HBD 1, PSA 91.16, QED 0.26
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: DZHXZSMPYUMPNL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: CVKVNTVSEVDOLX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.98, ALogP 4.04, HBA 8, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FWBFBHJOMWWQBN-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 374.49, ALogP 3.23, HBA 5, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: XFIGYHUNCNSWNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.33, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)CCC[C@@H]1C
InChIKey: FZLFAJLXDXIQDX-OHAZGFPGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.43, ALogP 2.51, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): O=C(O)CCC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: DYACMNAJQCQSSV-QXMHVHEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.41, ALogP 1.53, HBA 6, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCN(C)CC4)o3)C(=O)NC2=S)c1C
InChIKey: XMQGPEYYULCPDH-GHRIWEEISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.53, ALogP 2.48, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): CC(C)=NNc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: MBYMYVJNLMCSPU-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.39, ALogP 3.06, HBA 7, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: ZWNAXHWQBFOLGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: RZQZRHMSAFNHBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)N4CCCCC4)c(N)c23)CO1
InChIKey: RSWAAMVDMQXIKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.57, ALogP 3.19, HBA 7, HBD 1, PSA 80.92, QED 0.79
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCCC1
InChIKey: RKMJGHRANJOKPQ-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 494.62, ALogP 5.44, HBA 5, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2
InChIKey: LGRVTQRSFAJKGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.28, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NCCSCc1c(F)cccc1Cl)c1ccco1
InChIKey: ZXUSPMPOZADQTK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.78, ALogP 3.74, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COC(=O)Nc1nc2cc(-c3nnc(O)c4ccccc34)ccc2[nH]1
InChIKey: RUTAYAFBXACDGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.32, ALogP 3.06, HBA 6, HBD 3, PSA 113.02, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccccn2)cc1
InChIKey: DYRRTGFKVDHTIM-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 353.45, ALogP 3.8, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCCCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: OSQXCEIJJICKMP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.98, ALogP 4.31, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccnc1
InChIKey: XBPFNKJWZZVAMO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): C(=C1\CCCC2=C1Nc1ncnn1C2c1ccccc1)\c1ccccc1
InChIKey: SAYZCJZXFRGCCR-NBVRZTHBSA-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 340.43, ALogP 4.81, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): Cc1csc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: FYSSZJRKZMCISX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 1.62, HBA 6, HBD 1, PSA 96.44, QED 0.9
Compound (SMILES): c1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: ISIOXVRMGJKTOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.41, ALogP 2.56, HBA 9, HBD 0, PSA 83.02, QED 0.48
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2c(C)cccc2C)ccc1O
InChIKey: MZNYWMDAODWBCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12.Cl
InChIKey: QFSGDTRQMYXQLJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.35, ALogP 1.77, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1nc2ccccc2s1
InChIKey: STNJLOFRUPHKGE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.4, ALogP 2.76, HBA 6, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCCCn1c(NCc2ccccn2)nc2ccccc21
InChIKey: UOKRGEBOKFZPFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 3.84, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)c1
InChIKey: IAHAPTHQANSBOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.52, ALogP 4.03, HBA 9, HBD 1, PSA 79.88, QED 0.4
Compound (SMILES): CCCSc1nnc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)s1
InChIKey: GMTLIJKJKRSHIP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.61, ALogP 5.21, HBA 9, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): c1ccc(-c2nc(-n3nc4ccccc4n3)nc3ccccc23)cc1
InChIKey: FUEKKKRYEHFNRK-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 323.36, ALogP 4.03, HBA 5, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIKey: LHWHQLKTFGYSDZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.01, ALogP 3.81, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cc1cc(NC(S)=Nc2ccccc2)ccc1Br
InChIKey: RWDRODJHICCTIX-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccc(C)c2)c1
InChIKey: IXIGTJLSNNQHHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.46, ALogP 5.18, HBA 4, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21
InChIKey: KRWZPVMMLCBXMN-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 438.51, ALogP 3.35, HBA 9, HBD 1, PSA 107.95, QED 0.4
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])ccc1NCc1cccnc1
InChIKey: YGOUPMYBESSSAI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.26, ALogP 1.7, HBA 5, HBD 2, PSA 111.15, QED 0.64
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2ccccc21
InChIKey: IFENLWAGBXJDGQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.42, ALogP 2.67, HBA 6, HBD 2, PSA 89.79, QED 0.68
Compound (SMILES): Cc1c(C(=O)N(C)c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: CVHARIKFYSCRKB-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 325.8, ALogP 4.11, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Oc1ccccc1OCCOc1ccccc1OCCOc1ccccc1O
InChIKey: CINIAUHMMYGXJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.41, ALogP 4.01, HBA 6, HBD 2, PSA 77.38, QED 0.52
Compound (SMILES): CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIKey: RHJUFWGERXBRTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.28, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N
InChIKey: XEZPSTVEIZNGRR-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 314.34, ALogP 2.02, HBA 6, HBD 2, PSA 104.64, QED 0.66
Compound (SMILES): c1ccc2sc(SN3CCOCC3)nc2c1
InChIKey: MHKLKWCYGIBEQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.36, ALogP 2.64, HBA 5, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1
InChIKey: PSZFDQQWUGYIAD-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 359.81, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: AKGDHHBUYRRFHS-XBLVEGMJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.83, ALogP 5.36, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1OC
InChIKey: ZQQBASAIFGTMSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.43, ALogP 3.27, HBA 8, HBD 0, PSA 79.08, QED 0.63
Compound (SMILES): COc1cc(C2CC(=O)N(Cc3ccc(F)cc3)c3ccccc3S2)cc(OC)c1OC
InChIKey: HGGQOFKPDMHISU-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 453.54, ALogP 5.62, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c(C)c1
InChIKey: WSTBOEFBUSCTCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.32, ALogP 4.84, HBA 5, HBD 1, PSA 60.06, QED 0.66
Compound (SMILES): OC1=C2C(=Nc3ccc4ccccc4c3C2c2ccc(O)cc2)CCC1
InChIKey: FKSXTBKQELDEJS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 5.76, HBA 3, HBD 2, PSA 52.82, QED 0.59
Compound (SMILES): S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl
InChIKey: FUYDIKBGHBWZAE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.27, ALogP 4.54, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O[C@@H](C1=C/C(=C\c2ccncc2)c2ccccc21)c1ccncc1
InChIKey: JTMFJLXJCCVSIM-RYEVTAHJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 4.15, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
InChIKey: KRISPDMANDTCNT-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 261.28, ALogP 2.98, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1
InChIKey: IYQQIGFXMZIXQA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.41, ALogP 3.25, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CCOc1ccc(C2=C(C(=O)CC)Sc3nncn3N2C(=O)CC)cc1
InChIKey: GXZJJQLCVUNKKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.45, ALogP 3.01, HBA 7, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: XKMLBTUHJWBHIF-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 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2)CC1
InChIKey: WZILZTCCYHZUAX-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 396.34, ALogP 4.75, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: PIJUBFDFJODMNK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: ZTVKGIXTWDBFNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.79, ALogP 3.9, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIKey: ZKEIMYPQAINNRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.46, ALogP 4.38, HBA 6, HBD 1, PSA 102.98, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1
InChIKey: DEIIWJBKMXPZLM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.2, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1ccc(N2C(=O)CC(NNc3ccccc3)C2=O)cc1
InChIKey: XEVPXCAIPMAMQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.94, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1
InChIKey: QEXXQXQOKDLQOY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7060 nM (pChEMBL 5.151000022888184)
Descriptors: MW 297.27, ALogP 2.16, HBA 5, HBD 2, PSA 104.83, QED 0.67
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1
InChIKey: PDDXDBGCCXRJGU-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481, ALogP 2.02, HBA 8, HBD 0, PSA 100.77, QED 0.51
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1
InChIKey: OFLUEWCNSWBQMJ-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.46, ALogP 3.8, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=C(NC1=NCCS1)C1CC2CCC1C2
InChIKey: HTYLXNMMALQHHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.33, ALogP 1.64, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: LGZKMCPWHQJILP-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 328.41, ALogP 4.87, HBA 3, HBD 3, PSA 70.59, QED 0.69
Compound (SMILES): C=CC(=O)OCCCCCCOC(=O)C=C
InChIKey: FIHBHSQYSYVZQE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.27, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC.Cl
InChIKey: SNNXKGFHWGONBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 69.41, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)C(C)(C)C)nc2ccccc21
InChIKey: FXOKVFWLVUMPRO-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 350.42, ALogP 3.81, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1ccon1)c1csc2c1CCCC2
InChIKey: OQHBHRHNSIGOFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1
InChIKey: CQVOKTCATAUFAJ-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.45, ALogP 3.28, HBA 9, HBD 0, PSA 99.63, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ncnn2-c2ccccc2)cc1
InChIKey: RAESXHNRMHZWEB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 2.96, HBA 6, HBD 2, PSA 88.91, QED 0.65