lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: RCLFLJSSFWROMF-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 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: CVFPITPMXFHTMU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.46, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3o2)n1
InChIKey: ARZYORFXUISAPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 2.97, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): O=C1CC(=O)CC(c2ccccc2Cl)C1
InChIKey: BPFBAVBCEHCMFU-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 222.67, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1
InChIKey: UZXIGSNSCQTFTO-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 318.42, ALogP 4.52, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): CC(C)CC(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O
InChIKey: UKEGJFCNVSBHRO-JCOIWJHGSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85386 nM (pChEMBL 4.068999767303467)
Descriptors: MW 582.69, ALogP 3.03, HBA 9, HBD 3, PSA 158.72, QED 0.18
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2cccs2)s1
InChIKey: IJEMYRHNCXHVIJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.4, ALogP 3.96, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CN(Cc1ccc2nonc2c1)Cc1nc(Cc2cccc(F)c2)no1
InChIKey: JTVJFAVTBDDLDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.36, ALogP 2.97, HBA 7, HBD 0, PSA 81.08, QED 0.53
Compound (SMILES): Fc1cccc(CCN2C(S)=NC[C@@H]2CC2CCCCC2)c1
InChIKey: LZKVLHITYWKZIF-KRWDZBQOSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.48, ALogP 4.31, HBA 2, HBD 1, PSA 15.6, QED 0.8
Compound (SMILES): O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIKey: QBGNBCNFOZTKHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)c1
InChIKey: RTVLEAXHBFOWBS-XYGWBWBKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.51, ALogP 4.68, HBA 6, HBD 3, PSA 104.57, QED 0.35
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)cc3n2)s1
InChIKey: VUDWJJMXFHRVDM-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 559.02, ALogP 6.81, HBA 7, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): COCCCn1c(S)nnc1-c1ccccc1Cl
InChIKey: UPKKQODMZQGYIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.78, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.68
Compound (SMILES): Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: YYYQAYCQDWCUAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC
InChIKey: DVPDOKXVLZZTST-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 426.48, ALogP 3.97, HBA 7, HBD 0, PSA 70.65, QED 0.41
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: LJUFQFXDVDKVNZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.43, ALogP 1.62, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIKey: MIXLJFDUWCBMOK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 562, ALogP 4.05, HBA 8, HBD 3, PSA 164.94, QED 0.14
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIKey: XBXPQKCYCQFVCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.33, ALogP 5.29, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1
InChIKey: RMXODHSIBMGBRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.79, ALogP 3.09, HBA 4, HBD 1, PSA 73.91, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1
InChIKey: WEMPYXAECKNKHI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.38, ALogP 2.48, HBA 5, HBD 1, PSA 65.52, QED 0.88
Compound (SMILES): O=C(c1cccc2cccc(O)c12)N1CCCCC1
InChIKey: DMJXLYWDORKYNG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 255.32, ALogP 3.17, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CN(C)c1ccnc(Oc2ccccc2)c1C#N
InChIKey: LBCOHQRBXSMFHT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.28, ALogP 2.81, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: RACDZEOBXIZNCC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 1.2, HBA 5, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): CNc1nc(SC)nc2ccsc12
InChIKey: QQHCNHFIVXEYLP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1498.72 nM (pChEMBL 5.823999881744385)
Descriptors: MW 211.31, ALogP 2.45, HBA 5, HBD 1, PSA 37.81, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: UGSQBUVQXIDCBD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.62, ALogP 4.66, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(C(F)(F)F)cc1
InChIKey: RNERRYZPCJRZDD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.84, ALogP 5.42, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
InChIKey: WHZAVWFYHFQBTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.41, ALogP 3.85, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CC(C)c1nnc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)s1
InChIKey: SCYKFKYAQUPOMF-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 413.46, ALogP 2.3, HBA 9, HBD 1, PSA 108.23, QED 0.68
Compound (SMILES): Cc1c(C)c2cc(Cl)c(OCc3nn[nH]n3)cc2oc1=O
InChIKey: CGXYYKKOSODLLJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.71, ALogP 2.16, HBA 6, HBD 1, PSA 93.9, QED 0.75
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1
InChIKey: YECAWEUPRWWWMF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.42, ALogP 4.88, HBA 3, HBD 2, PSA 61.27, QED 0.79
Compound (SMILES): CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIKey: QRLZRDWATLCERM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.79, ALogP 1.04, HBA 4, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: NYEVYEFQFWJZHT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.9, ALogP 4.08, HBA 4, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): CC1(C)NC(=O)N(CCCCSc2ccc(Cl)cc2)C1=O
InChIKey: NZRDPGZJCGVICL-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 326.85, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)C1
InChIKey: FJBVTNQRXYGGMH-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 369.42, ALogP 2.77, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1
InChIKey: LMCLQTHHLNHUPN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.32, ALogP 1.27, HBA 5, HBD 3, PSA 112.2, QED 0.71
Compound (SMILES): O=C(CSc1ccc2ccccc2c1Br)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: ZZTJUULXBBRWCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.51, ALogP 5.58, HBA 5, HBD 2, PSA 87.63, QED 0.4
Compound (SMILES): CNC(=O)c1csc(-c2ccc(C)cc2)n1
InChIKey: YCPAGPICVBZPSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.31, ALogP 2.48, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.Cl
InChIKey: GGFKFGKCGOBIHL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 535.11, ALogP 4.23, HBA 5, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): c1ccc2c(-c3nn4nnnc4c4ccccc34)cccc2c1
InChIKey: ZKDIEBJFRGIFDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.32, ALogP 3.49, HBA 5, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)cc2Cl)CC1
InChIKey: FXODFKSCTMISKJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.96, ALogP 4.67, HBA 6, HBD 1, PSA 68.23, QED 0.56
Compound (SMILES): Clc1ccc(Cn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIKey: BTOQWDRFJMDMEZ-VAWYXSNFSA-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 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)c1ccccc1
InChIKey: FXYMDWDXHLIIFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 3.45, HBA 6, HBD 2, PSA 83.31, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(C)c1
InChIKey: IEBHKPVWBNNSNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.49, ALogP 3.46, HBA 5, HBD 1, PSA 71.95, QED 0.91
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccccc2)N1
InChIKey: SMBRLEUCIAAKQD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.48, ALogP 5.22, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCOC)cc1
InChIKey: FUMFVNYGXXFKER-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.53, ALogP 4.53, HBA 6, HBD 1, PSA 71.36, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GDKBAIOAVDOQES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.38, ALogP 2.55, HBA 6, HBD 0, PSA 71.06, QED 0.81
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: YWCSZAIDMGDGMX-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 492.58, ALogP 4.79, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: DAQPBWLCOLAKPG-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 413.3, ALogP 4.22, HBA 6, HBD 1, PSA 76.86, QED 0.68
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccccn3)C2C(=O)N1c1ccc(Br)cc1
InChIKey: PXQSRQFGAHTJNW-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 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 62.74, QED 0.57
Compound (SMILES): Cc1cc(C)n(C(=O)C(C)N2C(=O)c3ccccc3C2=O)n1
InChIKey: UEZOICZTUUDXEJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.31, ALogP 1.82, HBA 5, HBD 0, PSA 72.27, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)/C=C/c2ccco2)n1
InChIKey: YUFJMFXVUUMVCA-GFULKKFKSA-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 349.35, ALogP 3.57, HBA 5, HBD 2, PSA 97.37, QED 0.66
Compound (SMILES): COc1cc2c3c(c1)-c1c(sn(-c4cc(OC)ccc4OC)c1=S)C(C)(C)N3C(=O)C2=O
InChIKey: RSOSJPDPFCKOPL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  61950 nM (pChEMBL 4.208000183105469)
Descriptors: MW 468.56, ALogP 4.74, HBA 8, HBD 0, PSA 70, QED 0.41
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)NNC(S)=NCC(C)C)c3ccccc3n2)c1
InChIKey: KSZGCRVMRORIEQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.56, ALogP 4.69, HBA 3, HBD 3, PSA 66.38, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: LCDSCDPGCCCYGI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(N)=O)c1
InChIKey: SUZNYLHBTIMFIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.44, ALogP 2.44, HBA 6, HBD 2, PSA 135.87, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC1CCCO1
InChIKey: SVMIQKHDIBFYBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 105.02, QED 0.39
Compound (SMILES): COC(=O)/C(=C(/F)Sc1cc(C)c(O)c(C)c1)C(F)(F)F
InChIKey: WYVZUWOMKMJFHS-PKNBQFBNSA-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 > 9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 324.3, ALogP 4.02, HBA 4, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCC1
InChIKey: FRGGQQUFNUTKFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)c[nH]c1SCC(=O)NCCc1ccc(OC)cc1
InChIKey: PUNBKPUNSDCBMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 517.45, ALogP 5.08, HBA 5, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1
InChIKey: CUQBLPWFKHAAND-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.54, ALogP 5.15, HBA 6, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)C1c1ccco1
InChIKey: JKIMHFDUQLHSGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.5, ALogP 5.65, HBA 5, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): COCC(C)NCc1cccc([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: LSQQBMNTNHUQGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 224.26, ALogP 1.72, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: NEHULJRCZBWBNO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.54, ALogP 0.69, HBA 6, HBD 0, PSA 101.79, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2CC[N+](=O)[O-])c1
InChIKey: CDBOVUJVTMSCMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.37, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])c1
InChIKey: KCPZWQWRPZDEDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ZSFRRVQIGLSTAI-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 435.92, ALogP 4.22, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32
InChIKey: PQUSMSKDJBVHID-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)NC1=S
InChIKey: OECZLWRANYIPRP-ATVHPVEESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.47, ALogP 3.43, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: ZFWWKLJAMKVFFR-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 395.44, ALogP 1.61, HBA 9, HBD 1, PSA 104.91, QED 0.53
Compound (SMILES): Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O
InChIKey: QZIHPCABEPSLMA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.64, ALogP -0.91, HBA 6, HBD 1, PSA 87.09, QED 0.53
Compound (SMILES): Brc1ccc(-c2noc(COc3ccc4c(c3)CCC4)n2)o1
InChIKey: SEQJTKZHTHPWMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.2, ALogP 4.16, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(Cl)c1
InChIKey: WKUMWTSCQJZAMF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17600 nM (pChEMBL 4.754000186920166)
Descriptors: MW 357.2, ALogP 3.83, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1
InChIKey: BDEYVAJPDUBWBW-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 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): COC(=O)Cc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: OUSZKUMKCHJTCZ-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 268.27, ALogP 2.61, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIKey: SWHFPKSJFKTKQA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 525.65, ALogP 5.43, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: NXMWDIAMHSUDBC-LGMDPLHJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.63, ALogP 3.84, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1
InChIKey: MQIJNGSCMRNNPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 3.9, HBA 4, HBD 1, PSA 75.44, QED 0.69
Compound (SMILES): CCNc1nc(Cl)nc(NNC(=O)C(C)Oc2ccccc2)n1
InChIKey: YUVHOEPYVDSSLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.78, ALogP 1.87, HBA 7, HBD 3, PSA 101.06, QED 0.66
Compound (SMILES): COc1cccc(N(C(=O)c2cc[nH]n2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1
InChIKey: RVVNVPIBGYMNNV-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 446.55, ALogP 5.02, HBA 4, HBD 2, PSA 87.32, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1Cl
InChIKey: RNPLQYHKEPYJSS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 5508.11 nM (pChEMBL 5.260000228881836)
Descriptors: MW 432.78, ALogP 6.23, HBA 4, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: GZTNOEQJECMPQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.62, ALogP 2.01, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CCn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ROFKOGWNNQTATK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.46, ALogP 2.84, HBA 6, HBD 1, PSA 86.63, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(Cl)cc1)N(C(=O)c1cnccn1)c1ccc2c(c1)OCO2
InChIKey: SYWSGOPRJUTCDO-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 492.96, ALogP 4.7, HBA 6, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MXCJFYHXBSNHQY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.36, ALogP 4.25, HBA 5, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCC(O)C2)cc1)c1snc2c(O)ncnc12
InChIKey: FZLJIRKFWZQKKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.42, ALogP 2.01, HBA 8, HBD 3, PSA 111.47, QED 0.65