lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: MDQAABULQQIJNA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.31, ALogP 2.98, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): CC(C)(C)c1cc[n+](/C(C([S-])=Nc2ccccc2F)=C(/O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OPZUHXVLTVIKKT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.56, ALogP 5.34, HBA 5, HBD 1, PSA 54.93, QED 0.19
Compound (SMILES): COC(=O)CCc1c(C)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn12
InChIKey: SVDOKMCTKFPRGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.45, ALogP 3.61, HBA 7, HBD 0, PSA 75.47, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1
InChIKey: VGZHIPLHFZHZKQ-VOTSOKGWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.37, ALogP 0.83, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): Cn1cccc1C(C#N)c1ccccc1C#N
InChIKey: RQYHARWMUZXTQY-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7708 nM (pChEMBL 5.110000133514404)
Descriptors: MW 221.26, ALogP 2.55, HBA 3, HBD 0, PSA 52.51, QED 0.78
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)C1
InChIKey: OUKMMSXMLSOBQF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.6, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: VYLJXMSNXPVMAN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.36, ALogP 2.61, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O
InChIKey: SEYMKYPLEDOIRO-RVDMUPIBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.42, ALogP 2.64, HBA 7, HBD 2, PSA 127.03, QED 0.35
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2
InChIKey: OXZYERYJFHKNBM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.36, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1Cl
InChIKey: ZVFZBQWIASFAJR-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 387.85, ALogP 2.84, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)NCc1cccc(CNC(=O)Cc2cccs2)c1
InChIKey: BDWGZJCTLZAKHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.53, ALogP 3.53, HBA 4, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1nc(-c2coc3cc(OCC(=O)O)ccc3c2=O)cs1
InChIKey: IEQDTUFJDFCHLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.32, ALogP 2.69, HBA 6, HBD 1, PSA 89.63, QED 0.8
Compound (SMILES): CN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccco1
InChIKey: KCUPXJSVUPZYPP-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 341.48, ALogP 4.34, HBA 2, HBD 2, PSA 44.53, QED 0.41
Compound (SMILES): Cc1ccc(NNC(=O)c2cccs2)cc1Cl
InChIKey: QXQIEHRCZXQXLA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.75, ALogP 3.47, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccccc1N1CSC2=C(C#N)C(c3cc(OC)c(OC)cc3OC)CC(=O)N2C1
InChIKey: RJSPNWOLFJMENP-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 465.58, ALogP 4.49, HBA 7, HBD 0, PSA 75.03, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)c(C)c2)cc1
InChIKey: FEWLDUHAFCISPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.63, ALogP 4.11, HBA 5, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(OC)c(OC)cc3OC)ccc21
InChIKey: MGRFRUNRHNSYDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.5, ALogP 4.64, HBA 7, HBD 1, PSA 88.02, QED 0.38
Compound (SMILES): COCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: OBCRKJMRKVCEPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.55, ALogP 2.4, HBA 7, HBD 2, PSA 110.42, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)C(=O)CCC1
InChIKey: VTEBZNJJXIEELA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.35, ALogP 4.11, HBA 5, HBD 1, PSA 60.05, QED 0.68
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1
InChIKey: VHKAHMPPYUKARH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 3.34, HBA 7, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(CCCN4CCCC4=O)CC3=O)n2)cc1OC
InChIKey: IJKJRRMOHIEKOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.54, ALogP 2.35, HBA 8, HBD 1, PSA 97.99, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1
InChIKey: YELRFLUKQXWUQI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.35, ALogP 2.44, HBA 6, HBD 2, PSA 102.29, QED 0.76
Compound (SMILES): COC(=O)C[C@]1(C(=O)OC)CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIKey: MELXVKLJUAWSEL-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.94, ALogP 4.5, HBA 7, HBD 0, PSA 82.87, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)cnc1N
InChIKey: BAOMGQNIXYVJKU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.66, ALogP 2.32, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: SNHAEGZLEDKSQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.11, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Nn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1cccs1
InChIKey: QIJWBHWIFLKBIN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.52, ALogP 3.01, HBA 7, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): Cc1cc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)[nH]n2)cc1C
InChIKey: GNOCAVKRGXINCS-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 476.56, ALogP 4.72, HBA 6, HBD 4, PSA 120.25, QED 0.32
Compound (SMILES): Nc1cc(OC(=O)c2ccc(F)cc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: OUUFLEUGIBSHOM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.34, ALogP 2.2, HBA 7, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): Cn1nc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: OHEBNIKWQHBLIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.4, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.54
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(S)=Nc3cccc(S(=O)(=O)N(C)C)c3)c2)cc1
InChIKey: QOUVJDWDAURQHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 589.77, ALogP 4.38, HBA 7, HBD 3, PSA 120.41, QED 0.19
Compound (SMILES): CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1C1CC1
InChIKey: WPBIIHNEBYTKOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.41, ALogP 3.16, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1
InChIKey: PISFLHPSPXHBGC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.5, ALogP 3.99, HBA 7, HBD 1, PSA 86.48, QED 0.5
Compound (SMILES): CC1CCc2sc3ncn4nc(C(=O)NCc5ccco5)nc4c3c2C1
InChIKey: FHTSQDKRYBTIBU-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 367.43, ALogP 2.99, HBA 7, HBD 1, PSA 85.32, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c1
InChIKey: XOGUOBVVSIKJTP-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 389.5, ALogP 3.46, HBA 8, HBD 0, PSA 66.24, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1ccccc1
InChIKey: LSFKHQIRZUOYRB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.46, ALogP 5.81, HBA 4, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): COc1c(Cl)cccc1-c1cn2ccc(C)cc2n1
InChIKey: BMWJOZMTBDHSTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: IPSAITIDPLPZLK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.36, ALogP 1.19, HBA 8, HBD 1, PSA 91.16, QED 0.83
Compound (SMILES): Cc1cc2cc(CNC(=O)CC(C)C)ccc2n1C
InChIKey: WPPGCFHHWLLKIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.36, ALogP 3.15, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): Cc1c(NC(=O)c2cccnc2C(=O)O)cccc1C(=O)O
InChIKey: YQYMEMXURNUORK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.27, ALogP 2.04, HBA 4, HBD 3, PSA 116.59, QED 0.8
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cc(OC)ccc2OC)c1=O
InChIKey: LMDHMXMMSHLMOX-XBXARRHUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CCCCOC(=O)n1c(SCC(=O)N(CC)CC)nc2ccccc21
InChIKey: LUJSYDFUNNSSOM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.48, ALogP 3.78, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): Cc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3cccc(C)c3)oc2C)cc1
InChIKey: OQHWMIBCOKDRLX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 3.87, HBA 4, HBD 1, PSA 78.19, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4cccnc4)n3-c3ccccc3C)cs2)cc1
InChIKey: RWYBNPYPKMDSGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.63, ALogP 6.44, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AONFLTXJKGUEML-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 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F
InChIKey: ADPYZLWJEHJGCR-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 395.47, ALogP 3.66, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: LWCTWRQSZXCWDE-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 297.31, ALogP 2.67, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): CN1C[C@@H]2C(c3ccccc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: GCILWQXCVMXYDE-XBXAJMJHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.52, ALogP 5.8, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1CNc1ccccc1.O=C(O)C(=O)O
InChIKey: NSSWFUWEABJDAN-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.18, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1cc(C(F)(F)F)nc(NCc2ccc(F)cc2)n1
InChIKey: LCUHUDGTVFKIKD-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 285.24, ALogP 3.56, HBA 3, HBD 1, PSA 37.81, QED 0.88
Compound (SMILES): CCCCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21
InChIKey: TYVYEMOEGXTVQB-NXVVXOECSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.46, ALogP 2.51, HBA 5, HBD 0, PSA 62.21, QED 0.76
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1
InChIKey: RFORQYKMCQHLLL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.35, ALogP 2.16, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1
InChIKey: JDQUWCDWHPQMHZ-XCVCLJGOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.18, ALogP 2.82, HBA 6, HBD 1, PSA 96.07, QED 0.73
Compound (SMILES): Cc1ccc2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(O)nc2c1
InChIKey: GNLUMNUWMHGOMG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.46, ALogP 2.42, HBA 8, HBD 2, PSA 100.19, QED 0.45
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VXLZULRHUBHIQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.57, ALogP 1.93, HBA 9, HBD 3, PSA 153.78, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIKey: QXBQXAVBLPGTFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.4, ALogP 2.98, HBA 7, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)c1
InChIKey: AKDDBKCRYORMDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1OC
InChIKey: HQWVTYFSAAVQSA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.51, ALogP 4.96, HBA 3, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: ULYXUTSWRUHJJI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.26, ALogP 4.44, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): COCCCNC(=O)c1oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1C
InChIKey: ZYVRBMNCHJQSGJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.55, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): O=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1
InChIKey: CGTLEMRCROZFBQ-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 364.8, ALogP 3.63, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: YRXZNABNNHUMNF-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 244.7, ALogP 3.26, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): N#CC1=C(SCC(=O)c2ccc(Br)cc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: XVYPJUDBXXSIGZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.36, ALogP 5.93, HBA 6, HBD 1, PSA 86.59, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2
InChIKey: NIQATHJCBKDUBY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.58, ALogP 3.03, HBA 5, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): CNC(=Nc1cccc(Cl)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: IZAZLLHGHRHGQL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.89, ALogP 3.62, HBA 5, HBD 1, PSA 71, QED 0.48
Compound (SMILES): Clc1ccccc1-c1csc(Nc2cccnc2)n1
InChIKey: HBAUPUFCJUROTK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(=O)n(C)n1
InChIKey: UXHLBAUIGULQHR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 4194 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.47, ALogP 3.36, HBA 4, HBD 1, PSA 70.99, QED 0.56
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)C3CCCCC3)cc2c1
InChIKey: MDBKRJHDMYNQGX-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 328.41, ALogP 3.49, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIKey: OEVIWNDBSHKNFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.54, ALogP 4.24, HBA 6, HBD 1, PSA 63.05, QED 0.45
Compound (SMILES): COc1cc(-c2nc(-c3cccc(C)c3)no2)cc(OC)c1OC
InChIKey: HCFQCWLMYDJUKM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 3.74, HBA 6, HBD 0, PSA 66.61, QED 0.71
Compound (SMILES): COC(=O)c1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: HICLWLHUSAWEHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 1.06, HBA 7, HBD 1, PSA 110.21, QED 0.73
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1
InChIKey: JNXNQMJFKJBQPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.34, ALogP 0.98, HBA 9, HBD 3, PSA 105.47, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: AASCFXUFOVMIDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.53, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccco2)cc1
InChIKey: XBIXRPLLOYLCSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 2.63, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): O=C(c1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1
InChIKey: IMXUKQURSKFTLN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.72, ALogP 3.76, HBA 4, HBD 0, PSA 55.99, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: OPRLOSOZPUQWEJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.37, ALogP 3.24, HBA 6, HBD 1, PSA 94.32, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1C
InChIKey: KMGKYDMQPCVWOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.36, ALogP 2.49, HBA 6, HBD 0, PSA 80.16, QED 0.5
Compound (SMILES): O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21
InChIKey: VLMGGSUCFHYTFW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.19, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CCCNC(=O)c1cc2c3ccccc3n(C)c2s1
InChIKey: DVVSWCJQIZPQLE-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 272.37, ALogP 3.53, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1ccc(C2=N/C(=C\N3CCCCC3)C(=O)O2)cc1
InChIKey: DHPNGYCAWNHXIY-KAMYIIQDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.33, ALogP 2.63, HBA 4, HBD 0, PSA 41.9, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)c1C
InChIKey: BYYILSAJGWCDFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.49, ALogP 2.89, HBA 8, HBD 2, PSA 136.19, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1ccccc1O
InChIKey: IMXQUFPGBUCBBA-SDNWHVSQSA-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  62520 nM (pChEMBL 4.203999996185303)
Descriptors: MW 356.38, ALogP 3.97, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): O=[N+]([O-])C(/C=C(/Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1
InChIKey: MWUMIOZSZRFLPF-QBFSEMIESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.8, ALogP 2.76, HBA 6, HBD 0, PSA 92.76, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(c3ccccc3OC)CC2)s1.Cl
InChIKey: IDLCQVNNAYKXGX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.47, ALogP 1.87, HBA 7, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIKey: PKEOPJVEFFIGSA-IBGZPJMESA-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 469.59, ALogP 2.86, HBA 6, HBD 2, PSA 107.63, QED 0.6
Compound (SMILES): Cl.c1ccc(-n2ncc3c(NCCN4CCCCC4)ncnc32)cc1
InChIKey: WSUMOSTUCABSPF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.42, ALogP 2.71, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: QYZTZKMYYJDIKU-QWRGUYRKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 1.33, HBA 7, HBD 3, PSA 139.48, QED 0.6
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1OCC
InChIKey: WPEWTVPUSXZQON-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 261.35, ALogP 2.82, HBA 5, HBD 1, PSA 39.94, QED 0.66
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: OPYAEZTWCADTKM-BOPFTXTBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.37, ALogP 4.85, HBA 6, HBD 0, PSA 98.28, QED 0.26
Compound (SMILES): CC(C)(CNC(=O)/C=C/c1ccc(F)cc1)CNC(=O)/C=C/c1ccc(F)cc1
InChIKey: BXUKXHLSJCDWAG-FNCQTZNRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.45, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): C[N+]1=C2CCCCCN2C(O)(c2ccccc2)C1.[I-]
InChIKey: YJWGRRVAFROLRL-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 245.35, ALogP 1.76, HBA 2, HBD 1, PSA 26.48, QED 0.76