lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1
InChIKey: JSMBBGQYEKUUJF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.69, ALogP 3.06, HBA 5, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccco1
InChIKey: IBHYCAXRPIWWLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.42, ALogP 5.33, HBA 4, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)c3ccco3)s2)c1
InChIKey: FTHNEZSSEZLPJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.42, ALogP 3.98, HBA 6, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(N3CCOCC3)nc21
InChIKey: MRZGSXRJCDMMBL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.3, ALogP -0.06, HBA 8, HBD 0, PSA 96.93, QED 0.78
Compound (SMILES): COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: WVUIPXNTNXMVBY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.57, ALogP 3.08, HBA 6, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): c1ccc(C[C@@H](Nc2cccnc2)c2ccccc2)cc1
InChIKey: QAZHGSWEDVPGNN-LJQANCHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.37, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2nc(C)c(C(=O)Nc3ccc4c(c3)CCC4)s2)c1
InChIKey: ZQRSSLZCVSRHHO-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 391.5, ALogP 4.75, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SCc3ccccc3Cl)n2)cc1
InChIKey: RMPJRNWBZOBVOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.81, ALogP 4.93, HBA 4, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): Clc1ccc(CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: WKLPJFOCHXMHHO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.84, ALogP 4.41, HBA 6, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1
InChIKey: QALIHEAITYRYDK-AQTBWJFISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 476.44, ALogP 3.15, HBA 8, HBD 1, PSA 124.38, QED 0.24
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(CC)C2
InChIKey: AVSFNVCPZFZDDL-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 417.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2
InChIKey: IWAQYICUTFQLPL-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 331.44, ALogP 4.02, HBA 5, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: OXDNZCDKJLKKIU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 420.99, ALogP 6.27, HBA 6, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4cccnc4)no3)cc2)cc1
InChIKey: RUERHBMEKVWPLH-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 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)c(Br)c1C
InChIKey: FHCSRVMNNAWHFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.33, ALogP 4.2, HBA 4, HBD 1, PSA 42.98, QED 0.73
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C(=O)N1
InChIKey: YARODWJTFQXXIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.29, ALogP 2.9, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: MSXLTLOPFIFHLJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39550 nM (pChEMBL 4.4029998779296875)
Descriptors: MW 457.54, ALogP 2.74, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F
InChIKey: URVRJMREBWNUQC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.03, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Oc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: BKPRZAGIVFQQJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.35, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: CXFIQFGADOTDPF-XKZIYDEJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIKey: KNLKZDSCRGNKLD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.76, ALogP 2.88, HBA 5, HBD 1, PSA 69.26, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccccc2)n1CC1CCCO1
InChIKey: NPNLOCUVZQPZPT-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 243.31, ALogP 2.31, HBA 4, HBD 1, PSA 53.07, QED 0.9
Compound (SMILES): O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1
InChIKey: IRUMWXSHFZXEDQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.3, ALogP 4.27, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1
InChIKey: RGBLLCPMCSEYBC-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 441.41, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
InChIKey: HRBLJSMGUKRBPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 2.54, HBA 7, HBD 1, PSA 78.62, QED 0.69
Compound (SMILES): CCOc1ccccc1C1C(C(=O)OC)=CN(C)C=C1C(=O)OC
InChIKey: UAKRSQZAFAPACQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.37, ALogP 2.23, HBA 6, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cc(C)ccc1C
InChIKey: UJSVRVVEAOOZFQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77500 nM (pChEMBL 4.111000061035156)
Descriptors: MW 367.47, ALogP 4.99, HBA 3, HBD 3, PSA 66.48, QED 0.26
Compound (SMILES): COc1cc(-c2n[nH]c(S)n2)cc(OC)c1OC
InChIKey: JBBFYBLTYZGZEJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.31, ALogP 1.79, HBA 6, HBD 2, PSA 69.26, QED 0.83
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: QCGHTRAZOATGMB-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 54406 nM (pChEMBL 4.260000228881836)
Descriptors: MW 384.36, ALogP 2.93, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1
InChIKey: AIIBDHVBUAAFRX-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 338.82, ALogP 4.34, HBA 4, HBD 0, PSA 63.45, QED 0.6
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3cccc1c23
InChIKey: BYZKRKXJSNSHEE-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 197.24, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 7101 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIKey: REEVVLOFPWRATD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.44, ALogP 3.9, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2cnsn2)cc1
InChIKey: KLTHZZMEMHCNNG-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 249.29, ALogP 2.19, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIKey: ZJDJAMIHPGQGAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1
InChIKey: QSXWZDIMVJWCEF-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 386.56, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: WFQTZYKJWOITIP-GQCTYLIASA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.21, ALogP 4.66, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: MDJMMLITJGVNQI-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 370.19, ALogP 2.37, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): COc1cccc2sc(Nc3nc(C)c(C(C)=O)s3)nc12
InChIKey: LGSGETCAZSUWQV-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 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1
InChIKey: RBEISICSVBFJOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.18, ALogP 3.63, HBA 7, HBD 0, PSA 108.28, QED 0.5
Compound (SMILES): N#Cc1c2c(c(NCc3ccco3)n3c1nc1ccccc13)CCC2
InChIKey: GAOUIZKZWMRRIC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 4.05, HBA 5, HBD 1, PSA 66.26, QED 0.62
Compound (SMILES): COc1ccc2c(c1)OC/C(=C/c1ccc(OC)c(OC)c1)C2=O
InChIKey: YKRAQIAZPKGEIC-JYRVWZFOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1
InChIKey: ISGSUMIEOVJPHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.46, ALogP 3.2, HBA 7, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): Cc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: WAXYLNFKWFMYDT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 253.26, ALogP 3.24, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2
InChIKey: TWXLIYYAFZPYAA-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 421.28, ALogP 3.45, HBA 8, HBD 0, PSA 71.29, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIKey: RKSHHRQYBVRBSC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 369.9, ALogP 3.24, HBA 4, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1
InChIKey: XWYBMWPWWXTZHA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 281.34, ALogP 4, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIKey: CMMTZVMUXCFFDL-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.39, ALogP 5.04, HBA 6, HBD 0, PSA 91.56, QED 0.2
Compound (SMILES): CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HUALQAGSQPUHSR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RWMYHFYWGBFXRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.85, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIKey: AWFIBRMBMOMBSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.59, ALogP 3.94, HBA 8, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1
InChIKey: LCRWBOLFOWLKSY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): NC(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)=NO
InChIKey: INGGESJYYPDNKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.39, ALogP 3.85, HBA 5, HBD 2, PSA 84.64, QED 0.24
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NJYHPKPEOLTPBL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.17, ALogP 3.65, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: CYNNHSXTBGIGKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Oc1nc2ccccc2c2nc3ccccn3c12
InChIKey: HTLQIPSFRWPCRL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.25, ALogP 2.74, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCC1=C2N=C(S)NC1c1ccc(N(C)C)cc1
InChIKey: NOYBEYGHQKYHRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.5, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1
InChIKey: RIOFJBPYXIUXDQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2ccccc2)c2nc3ccccc3nc12
InChIKey: MLORBBNJIGWMME-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.39, ALogP 2.47, HBA 6, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1
InChIKey: NSAPFXNJGCEDMF-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DBKJYJADOGQARZ-DROLXJSCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 664.6, ALogP 5.77, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1
InChIKey: WHLNMNIEBYREDM-SSZFMOIBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 18923 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1
InChIKey: CRHFPPSUQGVFCL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIKey: RHCWLYDYCDESNI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.45, ALogP 4.12, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2
InChIKey: LTDIMIUZRAXQDV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.51, ALogP 3.04, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JWUSODRJBIHNGF-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 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: VKPNNGXIHYVTJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.86, HBA 9, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: PXQIPEAKCPMBEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.77, ALogP 3.08, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: IHNUNBMIRZNLFC-GDNBJRDFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.82, ALogP 3.82, HBA 6, HBD 1, PSA 109.4, QED 0.34
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: HRQSEAGYSZHRRG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: OANLUKCMEUTECM-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 395.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CSc1nc(C)cc(SC(C(C)=O)C(=O)Nc2ccccc2)n1
InChIKey: VOXVNMKGIVIXET-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 347.47, ALogP 3.2, HBA 6, HBD 1, PSA 71.95, QED 0.37
Compound (SMILES): CCc1cc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)cc1O
InChIKey: YVZVNJQAUQJLRU-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 322.36, ALogP 3.27, HBA 5, HBD 2, PSA 75.35, QED 0.71
Compound (SMILES): c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3
InChIKey: LYOMNIBWARIBRS-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 410.51, ALogP 3.42, HBA 6, HBD 0, PSA 43.4, QED 0.76
Compound (SMILES): CC(C)CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: APDGYEPKAXBLAY-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 295.34, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Cl)s1
InChIKey: VCKDUKZRSWVGPV-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 370.91, ALogP 4, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1
InChIKey: VAAMMWDZKUKPQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.17, ALogP 2.35, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1
InChIKey: SHCVLGQJKKOFLP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CN(C(=O)CSc1nc(-c2ccccc2)cn1N)C(c1ccccc1)c1ccccc1
InChIKey: KGWMKIJRSULRGY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.56, ALogP 4.6, HBA 5, HBD 1, PSA 64.15, QED 0.35
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: JTGKGCBCGNNYDU-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 429.52, ALogP 2.59, HBA 7, HBD 0, PSA 65.06, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccccc1Br
InChIKey: SYWJJBWMPBTMHE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 44020 nM (pChEMBL 4.360000133514404)
Descriptors: MW 385.09, ALogP 5.36, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: CHSPYYSZHDKNRC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.35, ALogP 3.26, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2
InChIKey: JJNFINPBEAOLRX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.49, ALogP 4.35, HBA 9, HBD 0, PSA 79.38, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: AOSGNNDJYHWGSG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 3.1, HBA 7, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: BCPQTPNIXFGIGW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.74, ALogP 3.13, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccccc1
InChIKey: PHUGAKPWNGLRSK-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 442.49, ALogP 3.73, HBA 8, HBD 0, PSA 96.72, QED 0.57
Compound (SMILES): Brc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1
InChIKey: IBMIOGCJGUITTC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.26, ALogP 4.67, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): Oc1c(CN2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12
InChIKey: OPEJNANYABTIGC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 3.31, HBA 5, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): CCOc1ccc(CN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: OXQRYRABXLSCLE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.59, ALogP 4.37, HBA 5, HBD 1, PSA 40.87, QED 0.44
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: OAQSSZISJRLCHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.18, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIKey: MABPZKJJTICMDB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.3, ALogP 2.57, HBA 5, HBD 0, PSA 69.15, QED 0.81