lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1O
InChIKey: WDSQPHKRUFHJRX-MDWZMJQESA-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 316.36, ALogP 1.99, HBA 5, HBD 2, PSA 91.58, QED 0.62
Compound (SMILES): CCCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: KXAODDKIJCTFRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.25, ALogP 4.52, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: FBQAXIVLSGSTQO-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 387.43, ALogP 3.49, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)sc2c1
InChIKey: OCSHVAKSCSASCC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.56, ALogP 4.03, HBA 7, HBD 2, PSA 122.3, QED 0.39
Compound (SMILES): Cc1nn(C)c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: HZILGUIBBYRZFZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.34, ALogP 2.46, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC3CCCO3)o2)cc1OC
InChIKey: PSGOLSGZHAOTNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.55, ALogP 3.94, HBA 10, HBD 0, PSA 101.5, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)c1oc(-c2ccco2)nc1C#N
InChIKey: YGUWJKUPNIYZAC-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 279.3, ALogP 3.44, HBA 5, HBD 0, PSA 66.2, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: XCVOWFODQVAMBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.36, ALogP 1.99, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@]5(O)C[C@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: XHGUFHFDJMCVEN-UGRDBHHLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.56, ALogP 1.69, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIKey: JMGUNBRJOCQPKP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.88, ALogP 3.15, HBA 6, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): NNC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: LDAOVZVPXDAFQK-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 298.3, ALogP 1.89, HBA 5, HBD 2, PSA 101.5, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CCN1C(=O)c3ccccc3C1=O)cn2C(=O)c1ccco1
InChIKey: CFHHRLZLZZLKSU-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 414.42, ALogP 3.77, HBA 6, HBD 0, PSA 81.75, QED 0.46
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1nc[nH]n1
InChIKey: ZFXIVUFFPUEDPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.55, ALogP 4.43, HBA 8, HBD 1, PSA 94.28, QED 0.29
Compound (SMILES): CC(C)(C)c1cn(-c2ccc(F)cc2)c(S)n1
InChIKey: JDCUIAOIIBYHRD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.34, ALogP 3.6, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: MKUSZXBUCCKGBB-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP 5.4, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): Clc1ccc2nc3ccccn3c2c1
InChIKey: LGLFJKQZXNXHIQ-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 202.64, ALogP 3.14, HBA 2, HBD 0, PSA 17.3, QED 0.55
Compound (SMILES): COc1ccc(C2=CSC3=C(C(=O)c4cccc(S(=O)(=O)N(C)C)c4)CCN23)cc1
InChIKey: VHUUNWIOAISUSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.56, ALogP 3.79, HBA 6, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: SKMLKIVGGXVKOB-CSKARUKUSA-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 409.42, ALogP 4.78, HBA 7, HBD 0, PSA 95.74, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: DTFJCVKLBXSCLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.4, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1O
InChIKey: IDFQGQNYHLNGTB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1
InChIKey: JSYCMOIVHWGRGP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.63, ALogP 6.02, HBA 3, HBD 2, PSA 53.18, QED 0.32
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1
InChIKey: IHRJZWJNRJKNLS-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): Cc1cccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)c1
InChIKey: HLVDLVGLPFWWPS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.35, ALogP 3.33, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C
InChIKey: HRKGWPYFZAQHNA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1ccc(OCCn2c(C3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1
InChIKey: CLWNZAUUNSQBRZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.53, ALogP 4.94, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: FACXETSZKJMRGO-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 395.42, ALogP 5.08, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: FJZMZWRNLRDHFP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 392.39, ALogP 2.1, HBA 7, HBD 1, PSA 132.68, QED 0.45
Compound (SMILES): CC(C(=O)N1CCCc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: YQESGMDPHWLTAX-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  93900 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): c1ccc(CCNc2nnnn2-c2ccccc2)cc1
InChIKey: FQAGBKBGOLTZOW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.32, ALogP 2.32, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: VODGRAFBXWSFBK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccc(C)c(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1
InChIKey: LTJNVJLQXUYKOS-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 383.88, ALogP 5.06, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(O)nc2c1
InChIKey: UIAGQVXPQBZWHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.57, ALogP 4, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): CCCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: MEAZJYZPOWUZGB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.47, ALogP 4.3, HBA 5, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(=O)[nH]c(O)c(C(c2ccncc2)c2c(O)[nH]c(=O)n(-c3ccccc3C)c2=O)c1=O
InChIKey: JNFWCTDEVWTXPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.52, ALogP 1.97, HBA 9, HBD 4, PSA 163.07, QED 0.27
Compound (SMILES): Clc1ccc(CS[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): C=CCn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: KSHMTBKLZKORJN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.47, ALogP 3.65, HBA 7, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: DCJXKVOVXLZDTP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 346.46, ALogP 4.78, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3
InChIKey: QOIDNKUPXQCRKD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 2.98, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CN(Cc1ccccc1)Cn1ccnc1
InChIKey: FQKLSTBZMJQKIB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 201.27, ALogP 1.97, HBA 3, HBD 0, PSA 21.06, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C\c1ccccc1Cl
InChIKey: FSVCENMCHWGXLL-KHPPLWFESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.77, ALogP 5.03, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(Br)o1
InChIKey: KQHOXUPHMKWENO-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 284.08, ALogP 3.43, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCO[C@H]1O[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIKey: ULLNJSBQMBKOJH-YFXPIYGVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.59, ALogP 4.5, HBA 6, HBD 1, PSA 66.38, QED 0.39
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)Nc4ccc(N5CCOCC5)cc4)sc3nc12
InChIKey: FCAYVRJFEQPSKT-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 418.52, ALogP 4.43, HBA 6, HBD 2, PSA 80.48, QED 0.51
Compound (SMILES): CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c(C)nc21
InChIKey: GNBQOIAIAWKCMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 22671 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.46, ALogP 3.97, HBA 7, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl
InChIKey: ZSUGDMDDNBETIQ-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 337.85, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21
InChIKey: PKBQJMQIGGMRNY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 353.5, ALogP 4.03, HBA 6, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: FGDAJSYWBFZUSZ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.31, ALogP 4.39, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CN1/C(=C\C(=O)c2cncc(Br)c2)C(C)(C)c2ccccc21
InChIKey: WZUHUXBSVHVWKK-MFOYZWKCSA-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 357.25, ALogP 4.34, HBA 3, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C
InChIKey: KQJHXCOUIPHCRV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.49, ALogP 3.9, HBA 6, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: RCLVMXFRPRHIAC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.37, ALogP 3.56, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: SLUCLDMBSGIFHY-WJDWOHSUSA-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 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2cnn(C)c2C)cnn1C
InChIKey: DOHFCELXUGKQMJ-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 330.3, ALogP -0.15, HBA 9, HBD 0, PSA 122.75, QED 0.48
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NC1CCCCC1
InChIKey: DMAOOBMCJLXTSH-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.51, ALogP 2.2, HBA 6, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nnc(-c4ccccc4)o3)nn12
InChIKey: VTYRSXDDIDGVJF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.3, ALogP 1.74, HBA 8, HBD 1, PSA 111.1, QED 0.61
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: BXTQLHNATRRNIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIKey: NZNOMCAXYCFZRC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: PNRVFMCIFSAMPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.46, ALogP 2.85, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CN(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: IEMQWGJKYNVGQR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 412.49, ALogP 3.67, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: CJZVWJUNNJTTOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.66, ALogP 4.99, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: KXHZJFLJENXRHA-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 335.77, ALogP 3.47, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): CCCCn1c(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: XQCCJVGGZQFWTD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.79, ALogP 2.54, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: CSBIIVPTPGDRIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.42, ALogP 2.79, HBA 8, HBD 1, PSA 112.79, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1Cl
InChIKey: YQNVTWRFEXZXPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.14, ALogP 3.88, HBA 3, HBD 0, PSA 46.67, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIKey: HXEUQGOKNYEZTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 73.06, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C)ccc3n2)cc1
InChIKey: PIYPHXAZHGDCAI-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 376.46, ALogP 4.13, HBA 4, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C
InChIKey: PCDJOTPRYJFJOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2NC1(C)C
InChIKey: AJZPQEJUQVWTMK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 577.7, ALogP 4.3, HBA 12, HBD 1, PSA 117.23, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)c1
InChIKey: QPSXIPASAFDYPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 4.08, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2ccco2)c(O)n1
InChIKey: SBFASELZJAXTPY-AATRIKPKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.26, ALogP 2.89, HBA 4, HBD 1, PSA 63.33, QED 0.66
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: PINCGCHKSKHLCL-SANMLTNESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.54, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3C(C)CCCC3C)no2)c1
InChIKey: IQTSEZUEQHWNHN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 3.75, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): COCCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: SLYCLRHHEHAUNQ-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 348.41, ALogP 3.69, HBA 6, HBD 0, PSA 62.06, QED 0.5
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: DWDQVWPRINJETC-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 400.54, ALogP 3.37, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: LTZRXFBDEOISAO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.37, ALogP 3.95, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O
InChIKey: KKSCCSVQHNQDBX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.14, ALogP 1.09, HBA 4, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: ONCLLWHCLSDXTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.82, ALogP 3.56, HBA 7, HBD 0, PSA 106.35, QED 0.41
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1
InChIKey: VIUMSGOHJAGSFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.34, ALogP 4.66, HBA 5, HBD 0, PSA 69.13, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: QEJWTNYCWDNQTO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.89, ALogP 3.62, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Brc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: ALJZALDUCAILCZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 348.23, ALogP 4.19, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XXNRZZXPXAFYRJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.5, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: LMOXFKDLNQLUFA-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 328.4, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): COn1c(C)c(C(C)=O)c2c3nonc3ccc21
InChIKey: LLPFLKKMWXCXOS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.24, ALogP 1.75, HBA 6, HBD 0, PSA 70.15, QED 0.64
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: NNYRMOYLGQHSHB-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 388.56, ALogP 4.43, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIKey: PYCOMWAHDJNYTO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.56, ALogP 2.77, HBA 10, HBD 0, PSA 124.08, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: AAMPIRQLXWIYCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): Cc1csc(NC(=O)c2cccs2)n1
InChIKey: MGGXMIGZPZPTLX-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 224.31, ALogP 2.77, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-HXUWFJFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=C2C3C=CC2C2C(=O)NC(=O)C32)c2ccc(C)cc2)cc1
InChIKey: ACTMDNIAXPEGIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 355.44, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C
InChIKey: WKDAPNQXQZDJTM-KHPPLWFESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.38, ALogP 3.66, HBA 5, HBD 1, PSA 90.7, QED 0.58