lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)n1
InChIKey: ASBUQGOTQUYTDQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.31, ALogP 4.77, HBA 7, HBD 1, PSA 94.32, QED 0.56
Compound (SMILES): Cc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C
InChIKey: IJKOIARWARYDRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.11, HBA 6, HBD 0, PSA 95.1, QED 0.41
Compound (SMILES): COc1cccc(OC)c1OCCCN1CCOCC1
InChIKey: GYJKLIILSXXLEY-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 281.35, ALogP 1.8, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZESNJJBGEWLRGV-KAKWUFLPSA-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 414.32, ALogP 5.5, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c1
InChIKey: OSFCUWKCATZCES-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 444.52, ALogP 4.78, HBA 7, HBD 1, PSA 77.75, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIKey: ONWGECLABFTDEZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.86, ALogP 2.7, HBA 5, HBD 2, PSA 99.72, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1
InChIKey: SUSNCXLUIIRJSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: TYCFULZPFDSKEC-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 251.29, ALogP 3.02, HBA 4, HBD 1, PSA 61.32, QED 0.76
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4nccs4)nc3)[nH]c2cc1C
InChIKey: CPWVIHUTKPGMRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.51, ALogP 4.43, HBA 6, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CCCC(=O)NCCc1nc2ccccc2n1C
InChIKey: RWZCJCACUUPACW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.33, ALogP 2.03, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: BAEBHCZLDKZFOU-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 368.22, ALogP 4.35, HBA 5, HBD 0, PSA 65.49, QED 0.43
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCCO2
InChIKey: QWGFUNDUGLPNFS-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 364.36, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1
InChIKey: QZCNBJDBPPTBAS-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.29, ALogP 1.9, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1
InChIKey: BRHZZEILTNZERC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 282.35, ALogP 2.72, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl
InChIKey: GKYHRTGSXHRSTI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.77, ALogP 3.05, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1
InChIKey: PJWYNIUPIPOBMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.4, ALogP 1.73, HBA 5, HBD 2, PSA 87.74, QED 0.88
Compound (SMILES): C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: YOXBCUUANKNBGM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 542.06, ALogP 4.82, HBA 6, HBD 1, PSA 88.18, QED 0.39
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIKey: XTCCKAPEKCHAII-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.47, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1
InChIKey: FVXSWPYGLOZBBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.53, ALogP 5.04, HBA 8, HBD 0, PSA 107.03, QED 0.32
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCC1
InChIKey: FULDNMQJYSHIOJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3938 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.88, ALogP 2.31, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: HPOGXAZMTVXJLH-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  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 340.38, ALogP 2.36, HBA 5, HBD 1, PSA 78.72, QED 0.67
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(C)on2)CC1.O=C(O)C(=O)O
InChIKey: SRZNEKBPVIWYLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.32, ALogP 0.56, HBA 5, HBD 1, PSA 61.61, QED 0.85
Compound (SMILES): Cc1nn(CCOc2ccccc2)c(=O)n1-c1c(F)cccc1F
InChIKey: ZYIVCUGAMLABSU-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 331.32, ALogP 2.7, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: ACUJAZISLZNADN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.39, ALogP 3.98, HBA 5, HBD 2, PSA 110.57, QED 0.54
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: CATWVFDOLPIGPR-QGOAFFKASA-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 428.54, ALogP 4.02, HBA 6, HBD 2, PSA 78.87, QED 0.39
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)ncn1
InChIKey: MLEMPRNVZYKWME-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 531.62, ALogP 2.71, HBA 8, HBD 2, PSA 147.66, QED 0.45
Compound (SMILES): CCCCCCCCn1cnc2c(N)c(C)c(C)cc21
InChIKey: WRFSDGVWYLMDCA-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 273.42, ALogP 4.6, HBA 3, HBD 1, PSA 43.84, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)C(C)C
InChIKey: RAZRWNUIQWSUKT-QHCPKHFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.49, ALogP 4, HBA 6, HBD 1, PSA 94.84, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: XMRSBYITLIHHTB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.37, ALogP 3.51, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WRAWTTHTTYYMEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.86, ALogP 3.13, HBA 3, HBD 1, PSA 31.65, QED 0.87
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccc1C(=O)O
InChIKey: YBFXZOGWPLCRJL-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 261.3, ALogP 2.63, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: WFUWWQRUDHNTGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCN(Cc1ccncc1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: VVDVOVLARAJGHX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.45, ALogP 2.1, HBA 4, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): O=C(CNCc1cccnc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: XNSPPKUICIRYEY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.4, ALogP 2.67, HBA 5, HBD 2, PSA 66.49, QED 0.79
Compound (SMILES): COC(=O)/C(=C/c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIKey: VPJPJUJKYXQNJD-WDZFZDKYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.22, ALogP 1.96, HBA 4, HBD 1, PSA 85.23, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-DZQJYWQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(Cl)cc2)o1)Nc1nc2ccccc2s1
InChIKey: CSXQPJABLVHART-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 431.93, ALogP 4.68, HBA 8, HBD 2, PSA 92.94, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1
InChIKey: CYFFSGCIOJLBHD-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 295.38, ALogP 3.18, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O
InChIKey: WIEFMXMIAZKCEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.47, ALogP 2.99, HBA 6, HBD 1, PSA 77.98, QED 0.55
Compound (SMILES): Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: GHUSVRPZAJKLNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.32, ALogP 3.1, HBA 9, HBD 0, PSA 89.51, QED 0.43
Compound (SMILES): Cl.O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: OZTZEWBMOYYDNY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462, ALogP 4.16, HBA 5, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: AQFOBBMUWULLPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.58, ALogP 3.24, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): Nc1nnc(SCCOc2cccc(Br)c2)s1
InChIKey: YGCZLBWHYOWFHO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.25, ALogP 3.05, HBA 6, HBD 1, PSA 61.03, QED 0.67
Compound (SMILES): CC1(c2ccc(Cl)c(Cl)c2)N=C(S)N2C1N=C(S)N2c1ccccc1
InChIKey: QOBWRFJBVDPEJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.37, ALogP 4.86, HBA 4, HBD 2, PSA 31.2, QED 0.69
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: MUNIFAFQCYATFM-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 433.48, ALogP 2.28, HBA 7, HBD 0, PSA 99.21, QED 0.49
Compound (SMILES): COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1
InChIKey: HMYDLHFCLSTJNZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.33, ALogP 1.74, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Br)s1
InChIKey: MBRZVYFGTLVDNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.31, ALogP 4.29, HBA 6, HBD 1, PSA 85.34, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(=O)Nc3cc(C)on3)n2)no1
InChIKey: OFSAHSNPZGJTJC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.3, ALogP 2.18, HBA 7, HBD 2, PSA 123.15, QED 0.75
Compound (SMILES): Cc1cc(N)ccc1NC(=O)CN1CCCC1
InChIKey: NGMMOWLGEFIAAV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 233.31, ALogP 1.61, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: QHUNUQMWHATEHZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.4, ALogP 3.29, HBA 5, HBD 1, PSA 70.13, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2ncn(C(CC)C(=O)OCC)c(=O)c2c1C
InChIKey: YIDWFHNRROPRHK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.41, ALogP 2.46, HBA 8, HBD 0, PSA 87.49, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)cc2OC(F)F)cc1OC
InChIKey: RQVCQFIHOYZPQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.34, ALogP 4.26, HBA 4, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccccc1
InChIKey: SUFDVSLAEGBRCU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.52, ALogP 4.24, HBA 3, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: RTAKADXOIXFYHR-KKUMJFAQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 590.37, ALogP -0.39, HBA 8, HBD 6, PSA 205.79, QED 0.15
Compound (SMILES): Fc1ccc(CSc2nc3cc(Br)c[nH]c-3n2)cc1
InChIKey: ZNNKJRBVULVEPT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)OC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: LNWUPBXWYOANKB-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.46, ALogP 3.33, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1CC
InChIKey: AQSANGNFPYXBFU-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 372.42, ALogP 3.33, HBA 6, HBD 1, PSA 78.79, QED 0.81
Compound (SMILES): CCCc1ccc(Oc2coc3cc(OCC(=O)Nc4ccccc4C)ccc3c2=O)cc1
InChIKey: MTHOYURSAPLLOD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.5, ALogP 5.86, HBA 5, HBD 1, PSA 77.77, QED 0.37
Compound (SMILES): O=C(O)CSc1nnc(CNc2ccccc2Cl)n1-c1ccccc1
InChIKey: MQAFHKZXAZPFKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.85, ALogP 3.71, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)nc1O
InChIKey: NKYHYSLWBVXIHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.48, ALogP 3.45, HBA 6, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC
InChIKey: VFMUGBFABSUSKZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.53, ALogP 2.27, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: FYUVNCKPPAQUEO-OUIFVKKZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 561.52, ALogP 4.79, HBA 5, HBD 2, PSA 68.17, QED 0.42
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: RSDZCMGWNPQCQD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.37, ALogP 2.46, HBA 6, HBD 1, PSA 77.24, QED 0.68
Compound (SMILES): Cc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1
InChIKey: KCUHRGIWHRGIBE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.27, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2
InChIKey: BTQSVGBEKAQDLP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 341.44, ALogP 4.38, HBA 5, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIKey: PKVPLCVGALGTGK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.39, ALogP 2.72, HBA 8, HBD 2, PSA 92.76, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccccc2Cl)cs1
InChIKey: APUMQUSQPPHSKN-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 522, ALogP 3.28, HBA 8, HBD 1, PSA 114.9, QED 0.47
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1
InChIKey: PBZZESVJZKTUPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): Cc1cccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc12
InChIKey: QCEYSMAZGGLLOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 2, PSA 68.02, QED 0.56
Compound (SMILES): CCOc1ccc(CC(=O)NN=C(S)NC2CCCCC2)cc1OCC
InChIKey: JCWNAGIGYFVMJL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.53, ALogP 3.27, HBA 4, HBD 3, PSA 71.95, QED 0.28
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1.Cl
InChIKey: AUZGCKOTNIYYQP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.46, ALogP 3.24, HBA 4, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
InChIKey: FEELDFWFVOLQLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.5, ALogP 2.95, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: YEQOYAOCCAHELE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 526.96, ALogP 5.45, HBA 7, HBD 1, PSA 135.65, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: ALWKHOGBVPRWIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 5.17, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)c1sccc1C(=O)O
InChIKey: QUZTWSMTEVXSPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.28, ALogP 1.97, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl
InChIKey: MKISHPFBFSJKNK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.31, ALogP 2.6, HBA 6, HBD 2, PSA 113.93, QED 0.65
Compound (SMILES): COc1ccc(OCc2csc(N)n2)cc1
InChIKey: CKPKSYMUFZYYSW-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 236.3, ALogP 2.31, HBA 5, HBD 1, PSA 57.37, QED 0.88
Compound (SMILES): CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: CFODOAVIOMAZJY-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 290.19, ALogP 3.68, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
InChIKey: WWLHHCLSQACWKP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.35, ALogP 3.55, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1ccccn1
InChIKey: MRHBASRZECIVCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.71, ALogP 2.57, HBA 3, HBD 0, PSA 47.03, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)nc1C
InChIKey: PVXNYVZFVQKSPO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.8, ALogP 3.93, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IWILYGZOUUKMJM-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 287.41, ALogP 1.69, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Cl)n(C)c(=O)n3C)CC1
InChIKey: ANMACXLWCKERPH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 470.96, ALogP 3.56, HBA 7, HBD 1, PSA 85.57, QED 0.58
Compound (SMILES): COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: YLIIFWDAHKVCAD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.33, ALogP 2.2, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: NORBWHIPCORHOH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.36, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): CCC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: XIXCOYKZONFTEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.49, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O
InChIKey: FOCATHRHRUAECA-TWGQIWQCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.23, ALogP 0.48, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12
InChIKey: ATEYYOJGFUAQPB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.36, ALogP 3.5, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)NC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: SRRYSPSBJMMKMC-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 337.25, ALogP 4.67, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCCCC3)c(O)nc2cc1C
InChIKey: GQEFVBBSUDREEN-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 418.5, ALogP 3.76, HBA 8, HBD 1, PSA 93.1, QED 0.53
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C
InChIKey: JNEYMYBIOHLKOV-XDHOZWIPSA-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 319.41, ALogP 4.25, HBA 3, HBD 0, PSA 37.6, QED 0.78