lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: SASGULVLCVICDS-RIYZIHGNSA-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 367.41, ALogP 0.96, HBA 7, HBD 1, PSA 99.73, QED 0.64
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: MYGCQHVXOOZUPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 3.88, HBA 8, HBD 1, PSA 95.34, QED 0.35
Compound (SMILES): Clc1ccsc1-c1ccc2ccccc2n1
InChIKey: ZSWGONVZIZGWJN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XURBEKRBQPXBGF-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 365.89, ALogP 3.71, HBA 4, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
InChIKey: WKJWFESSCHFAQW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 374.53, ALogP 5.51, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C1CCCCC1
InChIKey: SDIBACPBJGDOIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.55, ALogP 4.94, HBA 3, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12
InChIKey: ZBGVEEHSLWGUJP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.39, ALogP 3.67, HBA 5, HBD 2, PSA 89.8, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CN2CCN(C(=O)COc3cccc(C)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: BVYIGGVMCGUIMD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.48, ALogP 2.74, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Br)s1
InChIKey: ARSRSRPOHCHKEI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.15, ALogP 3.16, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)COC(=O)CCc1nc2ccccc2n1-c1ccccc1
InChIKey: NUOQDPHFZVXODB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.92, ALogP 5.1, HBA 5, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: HJKVKJIUEPNLHI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.36, ALogP 3.29, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3ccc4c5c(cccc35)CC4)c2n(C)c1=O
InChIKey: JYHSVDXOYAZXTG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.42, ALogP 1.32, HBA 7, HBD 1, PSA 90.92, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1cccnc1
InChIKey: QMICZQHBCZSATN-MDWZMJQESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: ZGHVWJQMZGWRAI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 283.35, ALogP 2.9, HBA 5, HBD 2, PSA 102.24, QED 0.26
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1N
InChIKey: KHNSKPUYBBZGLW-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 233.29, ALogP 2.78, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(=O)C2COC(=O)C2)c1
InChIKey: UFPRGAOUMCDPCW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.25, ALogP 1.45, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1
InChIKey: XLFXGYUPNVZYAB-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 368.49, ALogP 4.66, HBA 7, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1
InChIKey: ATYWJSBJXOJMAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.46, ALogP 4.81, HBA 4, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: GOXHMBXBZFZABL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.49, ALogP 2.92, HBA 7, HBD 2, PSA 112.19, QED 0.57
Compound (SMILES): Cn1c(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)nc2ccccc21
InChIKey: SLVVLPLLOLFSNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.41, ALogP 4.3, HBA 6, HBD 0, PSA 74.33, QED 0.3
Compound (SMILES): CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: CAVOCRZWSBMIPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1
InChIKey: GQTJSAKJPXYNHI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.39, ALogP 3.99, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cnc3ccccc3n2)n1
InChIKey: VHEPQTOSDXYPHG-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 270.32, ALogP 2.65, HBA 5, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): Cc1nn2c(N3CCN(C)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: BOPZIFGDYDKFKQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.51, ALogP 3.75, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: SOJUSNIBPPMLCC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.24, ALogP 1.56, HBA 5, HBD 1, PSA 82.01, QED 0.8
Compound (SMILES): CN=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: YWMQPVNCPFTLJV-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 257.36, ALogP 3.24, HBA 2, HBD 2, PSA 27.63, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C)cc2Nc2ncc(Cl)cc2Cl)cc1
InChIKey: LXLHADZMTFWVBR-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 333.22, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1
InChIKey: ONVPPLUILUNLRZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.48, ALogP 2.66, HBA 9, HBD 1, PSA 98.48, QED 0.53
Compound (SMILES): CC(NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIKey: LAOSXDFJKGEUSY-VAWYXSNFSA-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 440.33, ALogP 5.88, HBA 4, HBD 1, PSA 60.06, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FKDUHKCLQQJLQV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.45, ALogP 5.43, HBA 5, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2
InChIKey: MTHVRUPJMKAZRQ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 32450 nM (pChEMBL 4.489999771118164)
Descriptors: MW 468.86, ALogP 3.55, HBA 9, HBD 2, PSA 141.28, QED 0.33
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: HMMAKYFNGAIMGF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.41, ALogP 3.34, HBA 4, HBD 1, PSA 50.78, QED 0.9
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O
InChIKey: SRUILBLGVMJFPG-YDROHTJRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.4, ALogP 3.88, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): Cc1cc(Br)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIKey: MUHFAWGFOQBWHP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 281.15, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.86
Compound (SMILES): Cc1ccc(Cc2c(C)nc3nc(SCC(=O)N4CCC5(CC4)OCCO5)nn3c2C)cc1
InChIKey: ZEUXQWDXSNQIHX-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 467.6, ALogP 3.1, HBA 8, HBD 0, PSA 81.85, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: FGUHXNTYWILLSA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 438.86, ALogP 5.46, HBA 3, HBD 1, PSA 56.04, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DKQUQODYLFKBLG-HNNQZBGKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.62, ALogP 4.17, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)o2)n1
InChIKey: RNQSANYDUDXBMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.41, ALogP 3.23, HBA 7, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Sc1nc2cc(Cl)ccc2s1
InChIKey: NKYDKCVZNMNZCM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N
InChIKey: SDJYDNJZTOUFJP-KTKRTIGZSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.41, ALogP 4.71, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): O=C(NNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1cccnc1
InChIKey: FYNHNHMWCOCUDZ-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 392.42, ALogP 2.09, HBA 5, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: HDSGBFAXQQJPRM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.38, ALogP 2.05, HBA 7, HBD 2, PSA 114.08, QED 0.89
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CCO)C1
InChIKey: NHRPQZPEFISTCQ-BXMDZJJMSA-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 420.55, ALogP 3.17, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCc1ccccn1
InChIKey: WODUCFOBHZXQLG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 420.44, ALogP 2.15, HBA 4, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): CC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O
InChIKey: AAVYQEIAQDJKNU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.28, ALogP 4.71, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)nc1C
InChIKey: XXADPKJLXKKTIG-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 330.37, ALogP 3.63, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F
InChIKey: YZHUUWXJCMXZCW-HMAPJEAMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.52, ALogP 5.16, HBA 4, HBD 2, PSA 87.14, QED 0.26
Compound (SMILES): O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIKey: XBFOVYYRPDFWGH-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  23200 nM (pChEMBL 4.635000228881836)
Descriptors: MW 402.5, ALogP 3.1, HBA 6, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12
InChIKey: YTZHGDVARPYGBP-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 = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2Cl)c(C)c1
InChIKey: NYNTXZXHPCVZIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.02, ALogP 5.05, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: GXNWQBGSHNETMO-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 468.88, ALogP 5.09, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CCCOC1CCCN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1
InChIKey: QBOZYGCVJDVPMG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.58, ALogP 4.16, HBA 5, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CCn1c(S)nnc1-c1nn(C)cc1Cl
InChIKey: COKQJJWRZPSSLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.72, ALogP 1.64, HBA 6, HBD 1, PSA 48.53, QED 0.82
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: AMVQKYZUUAAEMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.39, ALogP 3.89, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): CC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: ZTBXFINNAAKKOI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.31, ALogP 2.64, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nnc(SC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)s2)cc1
InChIKey: JZLAISPEYLLHJK-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 480.62, ALogP 4.51, HBA 9, HBD 2, PSA 93.84, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1
InChIKey: UUNQDUSHAVSQHW-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 586.04, ALogP 5.64, HBA 6, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)C3=COCCO3)nc2c1
InChIKey: UAKFWPXYYNWWLE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.34, ALogP 2.74, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: FGIGVYKZFBVZRC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.45, ALogP 4.07, HBA 5, HBD 1, PSA 33.95, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: QUNXQDAOCJOKFX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 528.69, ALogP 3.59, HBA 10, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): C[N+]1=C2C=CC=CC=C2SC12C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]
InChIKey: ZJFOXBNOYKAJHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.32, ALogP 1.31, HBA 7, HBD 0, PSA 138.42, QED 0.31
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccccc1)Cc1ccccn1
InChIKey: AVVYWHOZQRXLGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.49, ALogP 4.71, HBA 3, HBD 1, PSA 37.72, QED 0.39
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-]
InChIKey: FAVUCMGCKDICCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2ncc(C(=O)c3cc(OC)ccc3O)cc2c1C
InChIKey: XIMUJQFYZOJLPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCC/C=C(\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YUEZTTHPMSNKBV-MUFRIFMGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.63, ALogP 8.44, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
InChIKey: LQJNOBUZLDMYNT-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 346.5, ALogP 3.4, HBA 5, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): CCCCc1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: PODFYMUYOIDQOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.45, ALogP 3.91, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: FIMBLOMPKVYEQI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.48, ALogP 4.38, HBA 6, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): Cc1ccccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: RRBAARYDQIXDBA-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 360.79, ALogP 4.6, HBA 3, HBD 3, PSA 49.31, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N3CCC(C)CC3)s2)cc1OC
InChIKey: ZJEBSOWJAIAZOM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.47, ALogP 3.44, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): Cc1nc2nc(-c3ccc(F)cc3)cn2nc1C
InChIKey: ORWDLSSACCSDRT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.26, ALogP 2.55, HBA 4, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1
InChIKey: BESWLCDPXSVTTF-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 330.44, ALogP 4.12, HBA 5, HBD 2, PSA 59.4, QED 0.43
Compound (SMILES): COc1c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc(Cl)c1Cl
InChIKey: JDSCMNFHGSXQFP-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 419.31, ALogP 3.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIKey: ULRPDHRHSAYNHD-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 474.51, ALogP 4.09, HBA 7, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIKey: OZORCYDMJZAUPW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.92, ALogP 5.23, HBA 6, HBD 3, PSA 92.07, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)C1COc3ccccc3O1)CC2
InChIKey: KIMYOWVJMVXTEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 0, PSA 57.23, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4cccnc4)ncn3)c2c1
InChIKey: OEQBTQBMZJLFGU-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 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)cc2)cc1OCC
InChIKey: DWIADNCTRTYKSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.37, ALogP 5.62, HBA 4, HBD 2, PSA 59.59, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc2nsnc12
InChIKey: UPPRCSGVMYMIIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 2.71, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccccc1F
InChIKey: YEJIUTBLWPCKCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.9, ALogP 3.06, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4cc(C)ccn4c3NCc3ccco3)cc2c1
InChIKey: YKFYLMFDHXWGDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): Clc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: GAPNYTPDAZTVKD-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 313.78, ALogP 4.74, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1
InChIKey: JPPUUZHXXFEOQF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.31, ALogP 2.99, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): N#CCOC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: BOAPOSHANAZCIV-DUXPYHPUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.21, ALogP 1.5, HBA 5, HBD 0, PSA 68.55, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1O
InChIKey: SOUNIKZJXQFRPH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.41, ALogP 3.6, HBA 6, HBD 2, PSA 76.5, QED 0.73
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1.Cl
InChIKey: AVKPTYZTDJBNAG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.32, ALogP 2.31, HBA 3, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: AQJIGPKXAIINEO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.35, ALogP 3.19, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: IGVBOXJPXTXGSG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.58, ALogP 3.14, HBA 7, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: OJKVUTFHWMLSSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.86, ALogP 1.83, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=Cc1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: TUFHKWAMHITYSZ-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 279.34, ALogP 3.92, HBA 3, HBD 0, PSA 31.23, QED 0.51