lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIKey: LJKBZEILYCVLOT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1
InChIKey: ZCBDWNADSHNQNG-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 385.53, ALogP 3.98, HBA 4, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: CUCGYEQXXYXEJV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.54, ALogP 2.64, HBA 6, HBD 3, PSA 126.59, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(OC)cc2)c2ccccc12
InChIKey: NWCMFPTYGUPDGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.46, ALogP 5.03, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIKey: VYRXVECPQYHHNX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): CNc1nnc(-c2ccc(N(C)C)cc2)s1
InChIKey: RAZDXJFATYJLQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): Cn1nccc1C(=O)Nc1ccccc1C(=O)O
InChIKey: QCSHYNRFKADQFN-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 = 6614 nM (pChEMBL 5.179999828338623)
Descriptors: MW 245.24, ALogP 1.37, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1
InChIKey: LMBILQUDBWRRPC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.8, ALogP 2.14, HBA 6, HBD 2, PSA 84.73, QED 0.69
Compound (SMILES): CC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIKey: BUXRLJCGHZZYNE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.29, ALogP 1.17, HBA 4, HBD 3, PSA 82.07, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XNCVJPHSIXJKAI-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 = 2513 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.56, ALogP 5.3, HBA 7, HBD 2, PSA 96.87, QED 0.36
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1
InChIKey: VXTKTJZUAMCAKX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.35, ALogP 1.38, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-RBXALEHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWAESBWZTVYMK-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 359.46, ALogP 1.92, HBA 8, HBD 0, PSA 74.71, QED 0.63
Compound (SMILES): N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GMHJYNAZNWGOAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 2, PSA 80.08, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1
InChIKey: VHDWLJGVPWNNIJ-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 335.32, ALogP 2.45, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1
InChIKey: BROXJVIXYOWOJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.47, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccccc1
InChIKey: URPOFCCSKAJLEG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1
InChIKey: YNBXFDKKWNTDBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.56, ALogP 3.63, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1
InChIKey: IJUSSEFVNUCAMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.32, ALogP 5.16, HBA 7, HBD 1, PSA 91.41, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LFECWFYBGZOMON-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 408.93, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)nc1O
InChIKey: WQLAGMMDTNEVTH-NSHDSACASA-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 419.5, ALogP 2.71, HBA 8, HBD 2, PSA 105.01, QED 0.54
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: QOSIFTJTSFNDSR-LRQDMMFDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.68, ALogP 7.02, HBA 6, HBD 0, PSA 58.51, QED 0.14
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MRFCCGDBEJIXFA-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 = 7616 nM (pChEMBL 5.119999885559082)
Descriptors: MW 397.26, ALogP 2.21, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1O
InChIKey: XAABHYRVSYKXSV-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 343.36, ALogP 3.04, HBA 4, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: JGSRJYYYASWBLQ-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 376.91, ALogP 3.85, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccco2)c1
InChIKey: QKEPUYQNERUQSB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: LDHDMUCNQFGVBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 368.44, ALogP 4.84, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl
InChIKey: GIFWBZAODHSSMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.72, ALogP 5.51, HBA 3, HBD 3, PSA 48.98, QED 0.4
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1
InChIKey: XRAPUPJIEDDTAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.78, ALogP 2.67, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1
InChIKey: JCMQWOCLPITYHB-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 342.4, ALogP 1.66, HBA 5, HBD 5, PSA 102.49, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: YJBCOMGMRCSYLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.35, ALogP 3.27, HBA 4, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(C)c1
InChIKey: HHNKPCVKFFBTKU-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 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: JXCMKTNWMHNHJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.37, ALogP 3.7, HBA 7, HBD 0, PSA 93.69, QED 0.52
Compound (SMILES): O=C(O)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: IKWWAVVLXMHYLN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.21, ALogP 0.16, HBA 4, HBD 2, PSA 92.16, QED 0.79
Compound (SMILES): COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: HNHSFUNDUPSSOA-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 455.5, ALogP 2.66, HBA 9, HBD 0, PSA 112.58, QED 0.38
Compound (SMILES): O=C(CSc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: OXLNDAHKKVDTBC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.31, ALogP 2.79, HBA 5, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2cc(C)ccc2C)cc1
InChIKey: IIIQJAKHUZXUHB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): CCc1c(-c2nnc(S)n2Cc2ccccc2)csc1C
InChIKey: UTHTVLYHARKYPZ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.47, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: IYDPIEGDRKLHSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.48, ALogP 4.48, HBA 6, HBD 1, PSA 66.38, QED 0.63
Compound (SMILES): CCOC(=O)C(=NC(C)CC)NNc1cccc(C(F)(F)F)c1
InChIKey: AEGLWNHGHXMCRX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.34, ALogP 3.38, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: GDICFSYPOCKURC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.32, ALogP 2.28, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): O=C(NC1CCCCCCC1)c1cccc(Cl)c1
InChIKey: JQICCHSWTFUHFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.78, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21
InChIKey: SMHIWFPTLXRTHC-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 307.4, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2nnc(N3CCN(c4cc(C)ccc4C)CC3)nc21
InChIKey: MIAPEPSLTVALBX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.5, ALogP 3.94, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CN(c2ccccc2OC)S(=O)(=O)c2cccs2)o1
InChIKey: SONLLPZCSVRXJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 3.53, HBA 7, HBD 0, PSA 86.05, QED 0.56
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(F)cc2)cccc1-c1nc2cccnc2s1
InChIKey: TWSDXLFRRAGGQF-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 377.44, ALogP 4.99, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-]
InChIKey: YUOOWNPVFAMPNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 521.49, ALogP 6.19, HBA 9, HBD 3, PSA 165.22, QED 0.16
Compound (SMILES): COc1cc2nc3c(O)n(CCN4CCCCC4)cnc-3c2cc1OC
InChIKey: SZEXTKBMNPOOBH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.43, ALogP 2.74, HBA 7, HBD 1, PSA 72.64, QED 0.76
Compound (SMILES): CCCCOC(=O)Nc1cccc(C(=O)OCC)c1
InChIKey: VMYCVPWLRACKLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.31, ALogP 3.21, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C(CSC1=NNC(c2ccccn2)S1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DHPJRZFBJOWYTH-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 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 398.44, ALogP 4.08, HBA 6, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2[nH]nc3ccccc23)CC1
InChIKey: KFOOQRVSIOWZQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(F)cc1
InChIKey: LSZXXNGUMSFATP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.52, ALogP 5.09, HBA 6, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: JNSXMVIINSRVNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 3.22, HBA 7, HBD 2, PSA 103.54, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1OC
InChIKey: KEMHHUBDDKUADO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.57, HBA 8, HBD 1, PSA 95.34, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: QLRIOCQLSZONBF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.6, ALogP 3.98, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1
InChIKey: SUSBVHOZFNUIIL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.16, ALogP 3.76, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCC1
InChIKey: XYXJIFBZNJAWQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1
InChIKey: ZGXWHZBODGYEKE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 237.3, ALogP 1.16, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1
InChIKey: NHIXQANQMAUDNU-NBVRZTHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.48, ALogP 3.13, HBA 7, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): Cn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21
InChIKey: NBYDRGNPINHLKT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.37, ALogP 4.04, HBA 4, HBD 2, PSA 50.08, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC
InChIKey: FPYJEXFGDFMOOG-AATRIKPKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.26, ALogP 0.96, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: HZHLFVUTTDNEJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.43, ALogP 2.98, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)c1ccc2ccccc2c1
InChIKey: VQMJJOYQKCIYGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.38, ALogP 3.43, HBA 5, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): c1ccc(-c2nc3nonc3nc2-c2ccccc2)cc1
InChIKey: ZKJWNSFFVBZYSI-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.28, ALogP 3.35, HBA 5, HBD 0, PSA 64.7, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1cccc(Cl)c1
InChIKey: FCQNZBXMNSGXMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)cc1
InChIKey: MJRQQIMEMIMUAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.38, ALogP 5.08, HBA 5, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1
InChIKey: DGZSSHUXLHNXLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.36, ALogP 3.73, HBA 7, HBD 1, PSA 120.91, QED 0.37
Compound (SMILES): CC1(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: XDRZVQDEWUNICW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.01, ALogP 5.85, HBA 4, HBD 2, PSA 74.33, QED 0.35
Compound (SMILES): C=C(C)CNC(S)=Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2
InChIKey: PINAWXPROPBDBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.52, ALogP 3.86, HBA 5, HBD 2, PSA 59.92, QED 0.27
Compound (SMILES): C=CCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIKey: VWCJSONVXHULRN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.22, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1
InChIKey: RMYQRWHQORIKOK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.5, ALogP 5.11, HBA 6, HBD 0, PSA 75.61, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccco3)c(Nc3ccccc3)n2c1
InChIKey: VHCMODDJFNSNAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.34, ALogP 4.65, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(O)(c3ccc(F)cc3)CC2)cc1
InChIKey: SIBWZGFQAWFRNF-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 381.45, ALogP 2.65, HBA 6, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2nccs2)cc1
InChIKey: CEOFYVGCBDRXCN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.31, ALogP 2.17, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): Cl.NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: ZOIAZIPBCOXQNY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.34, ALogP 1.15, HBA 4, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)NCCc1ccc(Cl)cc1
InChIKey: BFQGUUZPIRYUER-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 368.33, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccco2)n1
InChIKey: NEHCSIQJCCFFKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.26, ALogP -0.07, HBA 7, HBD 2, PSA 97.87, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1
InChIKey: OPORFLRMANGFPX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.33, ALogP 0.75, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: POGCDQMDUOSOKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 493.61, ALogP 5.06, HBA 7, HBD 2, PSA 101.29, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIKey: HNAVSMCHFPTNRC-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.57, ALogP 1.3, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): Cc1cc(Br)cc2c1NC(=O)C2(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: AWYHAJSPPSBCPE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6523 nM (pChEMBL 5.190000057220459)
Descriptors: MW 598.5, ALogP 4.64, HBA 7, HBD 1, PSA 82.96, QED 0.33
Compound (SMILES): CSc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIKey: RMNYILGLPJMBOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.55, ALogP 5.69, HBA 5, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3cc(Br)ccc3c2)nc1
InChIKey: KVESKBCTYGVWLB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.15, ALogP 5.81, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: XXGDXPNLEBRROM-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 337.4, ALogP 3.42, HBA 5, HBD 1, PSA 78.92, QED 0.72
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CCCC2)C1=O
InChIKey: YFGHKEIMLVGYQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.51, ALogP 4.37, HBA 4, HBD 0, PSA 62.99, QED 0.71
Compound (SMILES): O=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F
InChIKey: AFYLTZKQGSVMBB-XQRVVYSFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.5, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1
InChIKey: OTGHZUZTYKDTRC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.32, ALogP 2.31, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: GNTFHAORBUKXNR-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 4.81, HBA 4, HBD 2, PSA 84.27, QED 0.46
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: VKCYHZZQFSQDRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 1.68, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1
InChIKey: BJVRTNTVXIZAOI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 363.53, ALogP 2.56, HBA 4, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: RUDJRPPDXWMORR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 4.93, HBA 7, HBD 1, PSA 102.53, QED 0.32
Compound (SMILES): CCOCCCN=C(S)Nc1cc(C)cc(C)c1
InChIKey: NVQUWDLHPINZKL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.41, ALogP 3.43, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: WGPNWNIEJMCXNV-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 345.32, ALogP 4.9, HBA 2, HBD 1, PSA 42.24, QED 0.73