lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nnc(-c2ccccn2)o1
InChIKey: KQQFUJDAYZYESU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 204.19, ALogP 1.09, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1
InChIKey: CRVPYKQWIRPDDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 3.92, HBA 7, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c1
InChIKey: ZTERYJRVCJZSHN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.67, ALogP 5.21, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CCSc1nnc(NC(=O)c2csc(C)c2)s1
InChIKey: LETIDDANDFBGAN-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 285.42, ALogP 3.27, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1
InChIKey: LKRQDKAESRBDSG-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 322.41, ALogP 4.66, HBA 4, HBD 1, PSA 65.61, QED 0.86
Compound (SMILES): O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21
InChIKey: HPWUCFWGBAPCKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.47, ALogP 3.4, HBA 5, HBD 0, PSA 34.47, QED 0.66
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIKey: UIHVOBWEDIWVCF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.43, ALogP 3.18, HBA 6, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1
InChIKey: OCMUMMDXTYHBES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.4, ALogP 3.83, HBA 5, HBD 3, PSA 102.59, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIKey: VTGLAYMHJDZOFO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.46, ALogP 3.55, HBA 4, HBD 0, PSA 53.76, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C
InChIKey: DEWIMGKSXRQMOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.56, ALogP 4.6, HBA 8, HBD 1, PSA 104.97, QED 0.32
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1C[C@@H]2CCC[C@H]1C2
InChIKey: IHFVBLAGJBKLIE-OCCSQVGLSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 380.37, ALogP 4.29, HBA 4, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): Cc1cccc(-n2nc(C(=O)c3ccco3)cc(-c3nc4ccccc4[nH]3)c2=N)c1
InChIKey: WKGBQPAFSRUUFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 4.03, HBA 6, HBD 2, PSA 100.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: DDMMLVAWOYISEU-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 353.43, ALogP 4.54, HBA 3, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CC(C)CC3=O)c1
InChIKey: WNVSUSNARMTZTD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.29, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1
InChIKey: IGOXUGHSJIZOMT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 404.54, ALogP 2.89, HBA 4, HBD 4, PSA 99.33, QED 0.45
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCc1cccnc1
InChIKey: LKIZZRLAHAIMKS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.87, ALogP 5.45, HBA 6, HBD 1, PSA 83.97, QED 0.43
Compound (SMILES): CCOc1ccc(OCCSc2nc(C)cc(O)n2)cc1
InChIKey: LUAHPDNZYCFEPV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.39, ALogP 3.06, HBA 6, HBD 1, PSA 64.47, QED 0.48
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: WWTCNWYRVJGFJH-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 422.48, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(S)=Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2C)c1
InChIKey: XCWUCDWPCLCBIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.66, ALogP 4.82, HBA 5, HBD 1, PSA 44.2, QED 0.33
Compound (SMILES): Oc1c(-c2cc(-c3ccco3)[nH]n2)ccc2ccccc12
InChIKey: AUFKOSNMJAYSCA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.3, ALogP 4.2, HBA 3, HBD 2, PSA 62.05, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCN(C3CCCCCC3)CC2)ccn1
InChIKey: DAUHPVBFOAPALH-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 273.42, ALogP 2.92, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1NC(=O)c1ccco1
InChIKey: QLMOIMCSZMFHDR-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.45, ALogP 3.7, HBA 6, HBD 2, PSA 100.88, QED 0.56
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: QTUYKXAMVYPVIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.77, ALogP 4.57, HBA 4, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1
InChIKey: RDXZWQMSAFKPOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.47, ALogP 3.44, HBA 6, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S
InChIKey: CRWXYROJUWZFOO-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 302.43, ALogP 3.6, HBA 6, HBD 1, PSA 48.77, QED 0.59
Compound (SMILES): CN1CC(c2ccccc2)C2(COc3ccccc3C2=O)C12C(=O)Nc1ccccc12
InChIKey: QHOFUTURFHYTTR-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.47, ALogP 3.82, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1
InChIKey: MBLVCNOEBHFLLS-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 299.36, ALogP 2.05, HBA 6, HBD 2, PSA 104.69, QED 0.66
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(COc3ccccc3)nc21
InChIKey: RBFCCIMQVSSBML-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3238.6 nM (pChEMBL 5.489999771118164)
Descriptors: MW 413.43, ALogP 3.47, HBA 7, HBD 0, PSA 79.26, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: PPSOGJVBAUGEGW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 4.76, HBA 5, HBD 0, PSA 51.13, QED 0.63
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCCC4)CCCC2
InChIKey: VCRYPZHLSGMRQY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 272.42, ALogP 4.03, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Brc1ccc(-n2cnc(-c3ccccc3)c2)cc1
InChIKey: ZSDPRZMPVINHHO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.17, ALogP 4.3, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIKey: BAGBRQFRXOWPMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.5, ALogP 5.65, HBA 7, HBD 1, PSA 103.59, QED 0.28
Compound (SMILES): OCCNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: MBBKEQYQHLESNO-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 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2nc(-c3cccs3)oc2C)C1
InChIKey: QEULUZUIERBTFB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.56, ALogP 4.84, HBA 5, HBD 1, PSA 49.5, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCc1ccccc1-2
InChIKey: ROFWQDFXMHEXLH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.36, ALogP 5.71, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CC3CCCN3CC)c(=O)c2cc1OCC
InChIKey: RHAUZLLOLDERAS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.51, ALogP 3.34, HBA 6, HBD 1, PSA 59.49, QED 0.75
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: LKLJQQGAAVKYNB-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.79, ALogP 4.33, HBA 5, HBD 1, PSA 84.6, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: BWWFYOFUFFCKLE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 3.74, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1cccs1
InChIKey: DRGNLWLGNJAGCV-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 455.99, ALogP 4.57, HBA 6, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WUQOURBQVXMPJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.29, ALogP 3.25, HBA 7, HBD 0, PSA 79.77, QED 0.46
Compound (SMILES): CCOC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
InChIKey: AHABQJDNQDDOMO-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 305.34, ALogP 3.3, HBA 5, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): CN(C)/C=C(\C#N)C(=O)c1cccc(Oc2ccc(Br)cc2)c1
InChIKey: YBIIMEOJAVSMKJ-WYMLVPIESA-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 371.23, ALogP 4.39, HBA 4, HBD 0, PSA 53.33, QED 0.44
Compound (SMILES): O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCCC2
InChIKey: YNPMHYIVIMXVGV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21650 nM (pChEMBL 4.670000076293945)
Descriptors: MW 460.48, ALogP 5.56, HBA 4, HBD 2, PSA 79.29, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2ccco2)cc1
InChIKey: SVIXAVYOZHEJAV-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.32, ALogP 2.66, HBA 3, HBD 1, PSA 51.47, QED 0.82
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-n3cnnn3)cc2)oc2ccccc12
InChIKey: UFNWNQKMTUROKZ-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 319.32, ALogP 2.97, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN3CCN(CCO)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: LAAZOGLWXIXKOW-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 481.51, ALogP 1.58, HBA 10, HBD 1, PSA 131.04, QED 0.29
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ISTQOHAIFQPNLK-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 342.4, ALogP 2.42, HBA 4, HBD 0, PSA 62.99, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cccs1)c1ccccc1
InChIKey: SGPCEFGITALHGC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.29, ALogP 2.79, HBA 4, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: WGJYKDZEWRMWTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 1.71, HBA 4, HBD 0, PSA 71.52, QED 0.72
Compound (SMILES): CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1
InChIKey: SZTCDGWWNAHPIP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.85, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1nn(-c2ccc(NC(=O)c3ccncc3)cc2)c(C)c1Cl
InChIKey: FLGUEQLEOWFNGP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.79, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1
InChIKey: WQKOIGIXISYXPV-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 287.75, ALogP 3.86, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): O=c1sc2ccccc2n1CCOc1ccccc1
InChIKey: PWFRUVAXYCWKLC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.34, ALogP 3.14, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCCCCC2)cc1OC
InChIKey: BNHSGPMNGFFGMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.62, ALogP 4.26, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C
InChIKey: BWJATXWCHCKBCQ-KOEQRZSOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.57, ALogP 5.58, HBA 6, HBD 0, PSA 84.98, QED 0.33
Compound (SMILES): C[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21.[I-]
InChIKey: DSJDARJEBVKLSG-MLBSPLJJSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.34, ALogP 3.56, HBA 2, HBD 0, PSA 22.34, QED 0.67
Compound (SMILES): COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl
InChIKey: IXSUDQANYSRDBS-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 341.82, ALogP 2.58, HBA 5, HBD 0, PSA 72.39, QED 0.85
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(c2ccccc2O)CC1
InChIKey: JKBUWWDIIROVRV-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 362.43, ALogP 3.27, HBA 4, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: YSQSVBLWCVGLJY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.47, ALogP 4.59, HBA 7, HBD 0, PSA 74.83, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCCc3nc4ccccc4[nH]3)ccc12
InChIKey: NHYDKAMBHGWVSG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.4, ALogP 2.72, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1OCC
InChIKey: JPPIQETUUBNFCC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 4.2, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cn1
InChIKey: CKNRSRNPHDAVSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.75, ALogP 3.36, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: REWVSEUYDFQNLU-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  7060 nM (pChEMBL 5.151000022888184)
Descriptors: MW 421.44, ALogP 5.65, HBA 4, HBD 0, PSA 56.26, QED 0.55
Compound (SMILES): O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIKey: JMXVCIRSULFZLE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.42, ALogP 3.66, HBA 7, HBD 3, PSA 103.27, QED 0.6
Compound (SMILES): c1cncc(CNc2ncnc3sccc23)c1
InChIKey: OQQMNOYZJPTICM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.31, ALogP 2.7, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1
InChIKey: PHUGMSFENQCJSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.58, ALogP 3.54, HBA 8, HBD 0, PSA 67.79, QED 0.55
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: DVDXQANSIBXTGV-STZFKDTASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.44, ALogP 4.06, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): Cc1ccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1
InChIKey: HYOZPWOKXLGQRD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 43845 nM (pChEMBL 4.360000133514404)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: YHHQZLFZISHRPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.56, ALogP 4.83, HBA 6, HBD 2, PSA 90.95, QED 0.57
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1cccs1
InChIKey: HEPYZVOFXYSVGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.32, ALogP 2.55, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: VMNBJKNBNIHETB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.32, ALogP 4.65, HBA 7, HBD 0, PSA 115.82, QED 0.19
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: HTFOUFWTSLDNCM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23710 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.96, ALogP 4.37, HBA 6, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1
InChIKey: DZAOCAVTPRLLJV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.05, HBA 5, HBD 3, PSA 99.07, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1
InChIKey: QUMDSKWDUIUZNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.07, ALogP 3.81, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1C1=CC(C(F)(F)C(F)F)=NCCN1
InChIKey: XSLBFBLKPZRBNX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.69, ALogP 3.33, HBA 3, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1
InChIKey: RNLMRCNBOGLHPK-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.35, ALogP 2.41, HBA 6, HBD 1, PSA 103.06, QED 0.63
Compound (SMILES): CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccccc12
InChIKey: WNNPRGGVTYMKOL-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.6, ALogP 3.96, HBA 6, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1
InChIKey: LWKCIPORVGAZTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.32, ALogP 5.22, HBA 4, HBD 2, PSA 71.28, QED 0.52
Compound (SMILES): CCCCn1c(S)nnc1-c1ccoc1C
InChIKey: FZXSTUSBNNLYRV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.33, ALogP 2.94, HBA 5, HBD 1, PSA 43.85, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC1CCCC(C)C1C
InChIKey: HBPCLWDVOVVJRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.58, ALogP 3.77, HBA 3, HBD 2, PSA 61.77, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: CVXIPZBGCJNGJW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 1.85, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIKey: CIOABIWMQSVPTA-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.4, ALogP 4.19, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1cc2ccccc2c2c1CCCC2=O
InChIKey: HWANYLQGYHJQSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.27, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)Cc4cccs4)cc3)nc2c1
InChIKey: BSBPSAZERAVRKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1
InChIKey: BCDRZNPOBRAABB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.37, ALogP 5.81, HBA 4, HBD 1, PSA 36.47, QED 0.19
Compound (SMILES): CC1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: WXBAYXDCFMKZBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.45, ALogP 3.25, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: SSOZXHAQRFYUFX-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 470.64, ALogP 4.88, HBA 5, HBD 1, PSA 57.61, QED 0.34