lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)ncc1NC(=O)c1ccco1
InChIKey: PSGUXMFCFIJKII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.34, ALogP 3.49, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: JLEPUHAVBNVZTI-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.33, ALogP 5.88, HBA 5, HBD 1, PSA 92.13, QED 0.29
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZXNGGHDOLGVIBR-GHXNOFRVSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 322.15, ALogP 4.57, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc(C)cc2)c2ccccc21
InChIKey: NGYOGKGATBXFQL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64598 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.81, ALogP 4.51, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CN1C(=O)C2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZZDLIHXGIYUXEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.4, ALogP 2.41, HBA 5, HBD 1, PSA 117.7, QED 0.77
Compound (SMILES): O=C(OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-FRVBVUGCSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Cc1cc(NC(c2cccnc2)c2ccc3cccnc3c2O)no1
InChIKey: IUJMZOWHMWOMAX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.36, ALogP 3.83, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): C=C[S+]([O-])c1sc(Cl)c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: JMYKVYIOIYMTPA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 322.8, ALogP 2.4, HBA 6, HBD 0, PSA 78.67, QED 0.48
Compound (SMILES): O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1
InChIKey: NJIMUFXQJIESCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 1.56, HBA 6, HBD 1, PSA 81.54, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: IOJBBOQIPQPVEF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.24, ALogP 1.96, HBA 5, HBD 1, PSA 84.3, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2)cc1
InChIKey: LHCHMNFZVIHXMW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85387 nM (pChEMBL 4.068999767303467)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 1, PSA 57.28, QED 0.61
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(OC(=O)NC)ccc3n2)c1
InChIKey: AKRALQQJEDBPAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.34, ALogP 2.44, HBA 6, HBD 2, PSA 93.96, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc3ccccc3oc2=O)s1
InChIKey: AISFDDFSTIIUSV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.28, ALogP 2.5, HBA 5, HBD 1, PSA 69.12, QED 0.67
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCCC4=O)n(C)c3nc12
InChIKey: KCENDWSEHXDHAT-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 381.44, ALogP 1.24, HBA 6, HBD 1, PSA 88.71, QED 0.67
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1cccs1
InChIKey: ALVGDMCSDZDMMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.91, ALogP 3.15, HBA 6, HBD 1, PSA 78.72, QED 0.48
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HELAVOAYVFEPNG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): Cc1cc(C)c2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1
InChIKey: FXRWTFIOSCXZIS-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 492.63, ALogP 4.42, HBA 6, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)N1c2ccccc2Sc2ccccc21.[Cl-]
InChIKey: BGFUDTHFVLYPMU-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.44, ALogP 6.53, HBA 3, HBD 0, PSA 29.12, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCC1
InChIKey: LNGCCBILHXCZLI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 371.49, ALogP 3.66, HBA 5, HBD 0, PSA 63.16, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: FWOCAZRCMAWTRL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 14612 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.43, ALogP 5.6, HBA 6, HBD 1, PSA 98.23, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
InChIKey: VPLDARKGWVVURE-FMIVXFBMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.28, ALogP 1.69, HBA 5, HBD 1, PSA 106.07, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIKey: ZIHABUDIUDKLQR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.4, ALogP 5.13, HBA 7, HBD 0, PSA 69.36, QED 0.43
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FAJDETCVQBTNNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
InChIKey: WBZYJUTYGQVPOY-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.59, ALogP 5.19, HBA 7, HBD 1, PSA 69.36, QED 0.29
Compound (SMILES): Cn1cc(-c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: VAOJPVFGQGCSBH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.3, ALogP 3.72, HBA 2, HBD 1, PSA 33.61, QED 0.55
Compound (SMILES): O=P(C(=NNc1ccc(Br)cc1)Nc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIKey: QPIWJDMNIYKGFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.36, ALogP 4.1, HBA 5, HBD 2, PSA 78.43, QED 0.26
Compound (SMILES): CCc1nc(N2CCCC(C)C2)c2oc3ccccc3c2n1.Cl
InChIKey: CLNPXYYRYVXBDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)O)n1
InChIKey: NFPAYMHTJZCVDP-RIYZIHGNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 18470 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.37, ALogP 3.29, HBA 6, HBD 3, PSA 129.31, QED 0.44
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3
InChIKey: LRRHINCDBOIOHX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.45, ALogP 3.19, HBA 7, HBD 2, PSA 114.08, QED 0.72
Compound (SMILES): COC(=O)c1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1
InChIKey: RUXHXCUDZVVGRO-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 3.26, HBA 4, HBD 1, PSA 79.19, QED 0.52
Compound (SMILES): O=c1oc(-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: GGSPMVSSOMZWMD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 269.32, ALogP 3.41, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccc(C)cc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: KSEVUTUFUICEMN-MFOYZWKCSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  41260 nM (pChEMBL 4.383999824523926)
Descriptors: MW 463.49, ALogP 2.87, HBA 8, HBD 1, PSA 137.2, QED 0.39
Compound (SMILES): COc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1F.Cl
InChIKey: OFYKNKGCHNPWTQ-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 = 8323 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: ZKBSOBUAVJKJIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.35, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: OKPRCZZOBQAZOL-YBEGLDIGSA-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 368.35, ALogP 3.06, HBA 6, HBD 0, PSA 102.89, QED 0.35
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: RWKSFSALKPGFKO-JXMROGBWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 232.24, ALogP 1.67, HBA 3, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21
InChIKey: AAEXTICMMYDGTO-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 301.42, ALogP 3.33, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2cccc(F)c2)c1O
InChIKey: PIMBWGQKUSYHBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
InChIKey: XKRGVSPNSYIMLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.39, ALogP 2.6, HBA 7, HBD 2, PSA 116.15, QED 0.57
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: RMSGLOWQUXFIRR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 2.61, HBA 7, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1
InChIKey: OEZPFZQIEJQJLI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.39, ALogP 5.56, HBA 4, HBD 2, PSA 81.42, QED 0.47
Compound (SMILES): COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KKWJOTGFSWWYJO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 378.39, ALogP 3.92, HBA 6, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Br)cc2)Sc2ccccc21
InChIKey: DALYEYYKQBDCGB-PDGQHHTCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.29, ALogP 5.52, HBA 4, HBD 0, PSA 50.52, QED 0.52
Compound (SMILES): N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)CC1c1cccc(F)c1
InChIKey: ONUHLYCFPJAGTC-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 383.42, ALogP 4.18, HBA 4, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): CCC(C)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WQQIXFOUKOQUCN-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 366.47, ALogP 3.82, HBA 6, HBD 0, PSA 79.11, QED 0.72
Compound (SMILES): Cc1cc(N)n2nc(-c3ccc(C(C)(C)C)cc3)cc2n1
InChIKey: HEKYUPJHHMICHT-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 280.38, ALogP 3.58, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIKey: JEYFCLMEVATXCA-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 365.48, ALogP 4.37, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1
InChIKey: WEAXENWHNHWGBP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2O)nc1
InChIKey: IOFPIPAAYHPSKO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 6564 nM (pChEMBL 5.179999828338623)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1
InChIKey: OBZURGGDVSLKAS-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 481.57, ALogP 3.94, HBA 5, HBD 2, PSA 108.72, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
InChIKey: RFTWGDGBJJMPDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.8, ALogP 3.69, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C(Nc1nc(-c2cccs2)c(-c2ccccc2)s1)c1ccco1
InChIKey: ANYRGNKODNUETI-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 352.44, ALogP 5.38, HBA 5, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QLAKSWGBOZRZME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.99, ALogP 2.98, HBA 7, HBD 1, PSA 79.16, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)cccc21
InChIKey: HVXCVVLAOVGFFS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.43, ALogP 1.55, HBA 6, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CCC(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: JQYIXGWWNDPQCL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.68, ALogP 3.07, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: GPHMYOVIOIYQHA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.41, ALogP 4.05, HBA 4, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OZCTZEQRPXUHPT-MDWZMJQESA-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 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
InChIKey: VPNWMKCFEMJYSG-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 319.36, ALogP 3.86, HBA 5, HBD 0, PSA 62.29, QED 0.71
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(O)cc2O)c1
InChIKey: ILZQDBWJWMOSJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.3, ALogP 3.29, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): CCc1cc2c(NCc3ccco3)ncnc2s1.Cl
InChIKey: KAXOPULGWZJNBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.33, ALogP 3.46, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: HSUNZQQOJWFOPN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 2.01, HBA 8, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C
InChIKey: NXANSMQWMSOKQV-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 0, PSA 86.26, QED 0.6
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: SMIYUZPFDZKHFF-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 = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.61, ALogP 3.4, HBA 7, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(C)cc3)c2cc1OC
InChIKey: UDBULEMYJGHWPM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2C)o1
InChIKey: MBTPAVDRBHQQTE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 3.14, HBA 3, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: IHENIVMXTWMAPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479, ALogP 4.97, HBA 4, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): COc1ccc(-n2ncc3c(NCC(C)C)ncnc32)cc1
InChIKey: LEZYJXVGFRIPMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.89, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccnc2)cc(Cl)c2cccnc12
InChIKey: ZQQXRNUVLBLBNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4186 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.82, ALogP 4.59, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: NUBQOILMKZCPGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.29, ALogP 3.04, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): c1ccc(Cn2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: NOEWJGYPOLCLIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.43, ALogP 4.76, HBA 5, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): Cc1ccc(-n2nnnc2C(Cl)(Cl)c2nnnn2-c2ccc(C)cc2)cc1
InChIKey: USTWITPKMQGLGY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.26, ALogP 2.93, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2
InChIKey: HBBBVOHRUBJOIP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.33, ALogP 1.9, HBA 6, HBD 0, PSA 43.82, QED 0.8
Compound (SMILES): O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: WNTQWVSLHGBDEF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 5821 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.76, ALogP 3.86, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Clc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: KCJMHBCZSPFWRU-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 284.75, ALogP 3.32, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1
InChIKey: MHXSZWHQYPAFRO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.37, ALogP 4.28, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: CHDRVAGMAVGMPD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.27, ALogP 3.27, HBA 4, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: ONLZOEOBFXLYRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.42, ALogP 2.53, HBA 7, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-SCORJZKRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2289.34 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1
InChIKey: KGOXTNWYFSRSPQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5725 nM (pChEMBL 5.239999771118164)
Descriptors: MW 511.5, ALogP 4.18, HBA 6, HBD 1, PSA 98.25, QED 0.34
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: XWIOVBFOMIECGL-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  90780 nM (pChEMBL 4.041999816894531)
Descriptors: MW 286.72, ALogP 3.81, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1
InChIKey: GMABSQHMTMQRTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 335.35, ALogP 1.64, HBA 8, HBD 0, PSA 93.05, QED 0.49
Compound (SMILES): O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: RKKDEYVFZYRWJR-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 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.75, ALogP 3.87, HBA 5, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: KISJVMYBWGOWDW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccco1
InChIKey: MSMZLFRGZQEXER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.39, ALogP 4.59, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ISWGXTCMRGCRMM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  8811 nM (pChEMBL 5.054999828338623)
Descriptors: MW 424.52, ALogP 2.77, HBA 7, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): O=C1CCCC(O)=C1C(C#Cc1ccccc1)C1=C(O)CCCC1=O
InChIKey: DZFUFQLTAAOJHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CC1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C)C1=O
InChIKey: QPOLNCLDOZWETF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 3.03, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(Br)c1
InChIKey: VAVJOHHZZBATAJ-KAMYIIQDSA-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 422.31, ALogP 6.13, HBA 4, HBD 1, PSA 65.61, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: LGNHMCIOQVDUED-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56