lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: AXLALRSOFYMELF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 4691.78 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.57, ALogP 2.29, HBA 7, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1
InChIKey: MXVWQEQAIWUYLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.46, ALogP 2.97, HBA 6, HBD 0, PSA 73.66, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NC(=O)c1ccco1
InChIKey: WMVRBIKWMFAIAM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 407.52, ALogP 2.89, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCOCC1
InChIKey: LWNDVGCPPAOGCG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.43, ALogP 3.5, HBA 5, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: DJRQKFAWYAJZSS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 268.34, ALogP 2.15, HBA 4, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(F)cc1
InChIKey: POOZGCGDINGRLY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24450 nM (pChEMBL 4.610000133514404)
Descriptors: MW 321.4, ALogP 4.46, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: TZNJVVXSMGKGMR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 2.96, HBA 3, HBD 1, PSA 46.4, QED 0.76
Compound (SMILES): Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12
InChIKey: FONFTLOPBJYBRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 2.13, HBA 4, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIKey: GUFALNAJWRRFDJ-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: LIXUVTQYCRSIET-ONEGZZNKSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.31, ALogP 3.32, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1COc2ccccc2O1
InChIKey: FQMGUWDZEVQFSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 3.39, HBA 6, HBD 1, PSA 86.48, QED 0.75
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1
InChIKey: XVJROJCRXOOIIO-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 355.4, ALogP 4.99, HBA 5, HBD 1, PSA 71.08, QED 0.55
Compound (SMILES): N#CCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIKey: NSDKNMSBULTPIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.28, ALogP 0.35, HBA 7, HBD 0, PSA 101.53, QED 0.79
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(C)cc4)cc23)cc1
InChIKey: WZELQJGITGFWJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.59, ALogP 7.06, HBA 5, HBD 1, PSA 69.68, QED 0.24
Compound (SMILES): Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: UBRCBHVOYDSGKZ-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 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.51
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: MILGFAGVNDHPGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.46, ALogP 4.99, HBA 7, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): O=C1C2=[N+]([O-])[C@H]3CCCC[C@H]3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-NEPJUHHUSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): Cc1ccccc1N=Nc1ccc(O)c2ncccc12
InChIKey: AWCWBBFCPBMIAW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 263.3, ALogP 4.66, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1
InChIKey: HQLAJOLXTKDMBN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Brc1c(-c2ccccc2)nc2n1Cc1ccccc1-2
InChIKey: XJRZJTDNCJPTKZ-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 311.18, ALogP 4.34, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(O)c(C(C)C)c1
InChIKey: GWQUSHFBKKWKTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 402.45, ALogP 3.41, HBA 6, HBD 3, PSA 117.87, QED 0.61
Compound (SMILES): CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: PPGZGNHYRWAIFO-HTXNQAPBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.58, ALogP 2.75, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(F)cc3)c12
InChIKey: CDOWYMNKXWPDQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 3.99, HBA 5, HBD 1, PSA 80.52, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1
InChIKey: OVFFDASNESPTJA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)C2SC(Nc3c(C)cccc3C)=C(C(=O)N3CCOCC3)C2=N)c1
InChIKey: FEKKWERVLUQMGF-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 464.59, ALogP 3.87, HBA 6, HBD 3, PSA 94.52, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N2C(=O)Nc3cc(Cl)c(Cl)cc3N2O)sc2c1CCCCC2
InChIKey: WAJJFWLCCUHQFQ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  15620 nM (pChEMBL 4.806000232696533)
Descriptors: MW 456.35, ALogP 5.66, HBA 6, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): O=C(OCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)cc1
InChIKey: FNODCKRHYGXUCP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.34, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCCN3CCCC3)cc2)cc1
InChIKey: XUJAIESKYRJJQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.45, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
InChIKey: GREDNHREVCFGKQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.49, ALogP 1.62, HBA 10, HBD 3, PSA 168.45, QED 0.45
Compound (SMILES): CCOc1ccc(C2CC(c3c(O)oc4ccccc4c3=O)=NN2c2ccccc2)cc1OC
InChIKey: GAFJTBGADZCFPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 5.26, HBA 7, HBD 1, PSA 84.5, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: HOYKZJHYKWIIDL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 498.95, ALogP 4.04, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)N=C(NC(=O)c1ccccc1OC)Nc1nc2ccccc2o1
InChIKey: NVUSUAPXKVMTSH-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 444.45, ALogP 3.88, HBA 6, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: SPMDEJUEPVWRHK-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 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): OC1=C2Sc3ccc(Cl)cc3N=C2CCC1
InChIKey: MPSWDBQBJHRJGB-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 251.74, ALogP 4.47, HBA 3, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): O=C(c1cccs1)N1CCc2ccccc21
InChIKey: NDTAKECNNPRRSM-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 229.3, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(O)COc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: XKVCKHLDBGWDHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: QZDMSRWCNXBDIE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.29, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIKey: PDHFGEJJPSGTNG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.57, ALogP 2.23, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): NC1=C(c2ccc(F)cc2)C(=O)CS1
InChIKey: ZYKQTDXVAFKOMK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 1.77, HBA 3, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NC3CCCc4ccccc43)c2N)c1
InChIKey: PBGALVWBACEVEC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 2.97, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1
InChIKey: YGFOEKOWSQLWCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.37, ALogP 3.15, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(N2CCCCC2)n1
InChIKey: JAEHAQSTRKARHR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.5, ALogP 3.35, HBA 8, HBD 1, PSA 80.82, QED 0.72
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1F
InChIKey: MAUHVLTYEKMEQR-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 244.23, ALogP 1.37, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): Cc1cc(O)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1
InChIKey: KDJOLMKDVMYETN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: NYVRMMKNUGHYHK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: JLHVYIDEZZLOIB-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.5, ALogP 2.28, HBA 6, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12
InChIKey: UYFCDLRHIUOKBH-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 311.34, ALogP 4.68, HBA 4, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: WVHCLZPALYLBHE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.47, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LJSJHQPPRDKXKM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.88, ALogP 3.25, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: NAFCUUYUMTUTFQ-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 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DTCGUDSIAZLRCE-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 1.87, HBA 5, HBD 0, PSA 84.81, QED 0.36
Compound (SMILES): COc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
InChIKey: NZYKPRXPWLVOLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.3, ALogP 3.52, HBA 6, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Br)cc(Br)cc1Br
InChIKey: WXEYTYTXGFLWAZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  43470 nM (pChEMBL 4.361999988555908)
Descriptors: MW 498, ALogP 3.89, HBA 5, HBD 1, PSA 83.41, QED 0.5
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-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 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(-c3ccc4ccccc4n3)c(=O)oc2c1
InChIKey: ZYAUDQGQDFMAAC-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 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 69.4, QED 0.28
Compound (SMILES): Cn1cccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2cccn2C)C1=O
InChIKey: KMWDDFMSYYVYDH-YXLFCKQPSA-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 336.48, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3o2)cc1
InChIKey: HCJGZHRCDDBXLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.45, ALogP 4.91, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
InChIKey: MIKQEOFKBDUYQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 4.47, HBA 7, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: ZQXMHIGTNCXFHX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.52, ALogP 2.69, HBA 6, HBD 1, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
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 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIKey: GWYYCGQQCOOEHB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.24, ALogP 5.6, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: VAEZBWVSGYFAPK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.4, ALogP 4.75, HBA 4, HBD 1, PSA 65.61, QED 0.87
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1.[Cl-]
InChIKey: WYOBPPWUEQHILA-UHFFFAOYSA-M
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.61, ALogP 6.61, HBA 1, HBD 0, PSA 13.11, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: LEPOOZSCPFHWQQ-INIZCTEOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.52, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: WIGZPKQDGMTVNO-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 422.51, ALogP 3.62, HBA 5, HBD 1, PSA 106.92, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: CYEHNBFRCZLKJT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5233 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.41, ALogP 6.22, HBA 3, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C
InChIKey: ABPITNTXXGOCET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.43, ALogP 4.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccc6)CC5)(O4)C3C2=O)cc1
InChIKey: ZJKFYWVWCGMLAO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 14901 nM (pChEMBL 4.829999923706055)
Descriptors: MW 488.61, ALogP 2.92, HBA 5, HBD 1, PSA 65.45, QED 0.24
Compound (SMILES): Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
InChIKey: YMGWUQOUHMKTFE-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): COc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: TWVZCOKLWZPBHA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 1, PSA 74.09, QED 0.78
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIKey: WQWWJORRPJJYCY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.37, ALogP 2.45, HBA 6, HBD 2, PSA 112.51, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)CC2C)c1
InChIKey: BCROXFNTKQQIKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.61, ALogP 3.59, HBA 7, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1Cc1ccco1
InChIKey: CFNYVWRRWKNKAN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 489.6, ALogP 4.28, HBA 11, HBD 0, PSA 88.49, QED 0.16
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: SDWLAGHWNNOGKY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: JEXPEWCOHHVKGI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.49, ALogP 2.94, HBA 5, HBD 0, PSA 72.27, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIKey: CBWLBKHONHLTEK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3454 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.45, ALogP 3.12, HBA 5, HBD 0, PSA 76.45, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3OC(F)F)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: PASXOQMBSRXXQZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.56, ALogP 6.01, HBA 7, HBD 2, PSA 101.41, QED 0.22
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CEMLCGOHMCRJSX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for 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 432.68, ALogP 3.8, HBA 5, HBD 0, PSA 94.35, QED 0.3
Compound (SMILES): CN(C)c1oc(-c2ccccc2)nc1C#N
InChIKey: YXOHQILNFAPXOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.24, ALogP 2.28, HBA 4, HBD 0, PSA 53.06, QED 0.77
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BAZQPZSKCSOREV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.62, ALogP 6.02, HBA 6, HBD 0, PSA 78.21, QED 0.26
Compound (SMILES): CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: OSPOLNHPFDNMAQ-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1cccc(/C=C\c2nc(O)c3ccccc3n2)c1
InChIKey: BLVJYZMMPDHHHO-KTKRTIGZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CMPYPKOWJCBPRI-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 344.86, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIKey: WZRZUAQHORWSBK-VQHVLOKHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.26, ALogP 4.7, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: JDSFJVPKTNHCTD-BUHFOSPRSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 396.44, ALogP 4.28, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1
InChIKey: TWEJCNBDNUTTGH-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 381.43, ALogP 4.62, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: KZEVQLAEFAQOPI-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 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21
InChIKey: UZEDOLZGHXNXQZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.49, ALogP 2.28, HBA 8, HBD 0, PSA 78.07, QED 0.51
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)N2CCCCC2)cc1
InChIKey: PHXZKHFAYUVEHK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.42, ALogP 0.46, HBA 8, HBD 0, PSA 107.28, QED 0.76
Compound (SMILES): CC1CCCCN1C(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: ZIHAUZPDTWGAGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.49, ALogP 5.08, HBA 4, HBD 0, PSA 50.5, QED 0.49