lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNc2cc(C)nc3c(-c4ccccc4OC)cnn23)cc1OC
InChIKey: LATDHIWKIFPLBN-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 418.5, ALogP 4.39, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIKey: LADAQJZXHQNBLN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.56, ALogP 2.1, HBA 5, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(O)CN1CCN(Cc2ccccc2)C1=O
InChIKey: MMORIWCAQRDZOJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.25, ALogP 1.01, HBA 2, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccc1
InChIKey: KDGRLHBTRZLLKD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.35, ALogP 3.33, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccc(F)cc2)c2ccc(C)cc23)c1
InChIKey: VCFRLNRJQFOSBL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.55, ALogP 3.91, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): CN(C)c1nnnn1-c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: DXKFZDMRHTZIHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.75, ALogP 3.59, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-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 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: CASJEHRWVCYLGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.78, ALogP 3.6, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZVOCMQBKGMSPSX-ZSOIEALJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: XFBHYCPLYBMPEN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 501.56, ALogP 3.64, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WABFRDGZSSCJPD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): CCC1(C)Cc2ccccc2C(S)=N1
InChIKey: ZMUHKQKYSOBNTH-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 205.33, ALogP 3.09, HBA 1, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BGZCXBDGEFGFTC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP 2.02, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c(OC)c1
InChIKey: CXXPJDRPEYRSRH-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 461.52, ALogP 6.23, HBA 5, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): Cc1c(C)c(C)c2[nH]c(S)nc2c1C
InChIKey: WWDNLCITBFQBSH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 206.31, ALogP 3.09, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: IGZYBDAUIOLYGE-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 411.46, ALogP 4.09, HBA 4, HBD 0, PSA 66.65, QED 0.51
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC
InChIKey: IVXJAXDNDTZWLE-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 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: BXOQOQIDTYHJHJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.34, ALogP 0.96, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1cccs1
InChIKey: VDTQABLLNHGJNR-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIKey: QTONADJRKVNJPT-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 440.45, ALogP 3.54, HBA 8, HBD 1, PSA 109, QED 0.42
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C
InChIKey: TUTLXQVNXNEMPR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.47, ALogP 3.78, HBA 2, HBD 2, PSA 48.13, QED 0.82
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: GZWTXKQVEFGEGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.47, ALogP 2.68, HBA 7, HBD 0, PSA 80.29, QED 0.78
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: KRGAJFGMAHYAOE-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 0.94, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CC(C)C1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XANBEVHQLOSTKB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2478 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.55, ALogP 5.96, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: CGJKOWLPAZYPHW-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.18, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1cc2nc(C3CCCN(C(=O)NCc4ccccc4)C3)[nH]c2cc1C
InChIKey: ZIKFGGUCAYDDAI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71621 nM (pChEMBL 4.144999980926514)
Descriptors: MW 362.48, ALogP 4.27, HBA 2, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: WEHXFVLLFFYCDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 32605 nM (pChEMBL 4.489999771118164)
Descriptors: MW 262.29, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): Cc1cc2nc(C3CCCN(C(=O)NCc4ccccc4)C3)[nH]c2cc1C
InChIKey: ZIKFGGUCAYDDAI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71621 nM (pChEMBL 4.144999980926514)
Descriptors: MW 362.48, ALogP 4.27, HBA 2, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Clc1nss/c1=N\c1ccc2ncccc2c1
InChIKey: NXVOTFWTHSKCGV-KAMYIIQDSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 279.78, ALogP 3.64, HBA 5, HBD 0, PSA 38.14, QED 0.64
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)c(F)c2)o1
InChIKey: YTMRKSGUERKLBR-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 345.31, ALogP 3.42, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): O=C1COc2c1ccc(O)c2O
InChIKey: ZDHCVQNIRWDINX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 20S proteasome (unknown origin) using suc-leu-leu-val-tyr-AMC as substrate after 40 mins in presence of 100 nM copper by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 166.13, ALogP 0.67, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): COCCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1
InChIKey: PNSYBLQHHMKWBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.39, ALogP 1.2, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C(N)=O)C(C)(C)N1
InChIKey: SFFCHJXKFSFBDD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.52, ALogP 3.03, HBA 6, HBD 3, PSA 102.68, QED 0.72
Compound (SMILES): COCCCNC(=O)CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(OC)cc4c3CCN2C1=O
InChIKey: KEBCUCLTOOWJGJ-NZAVVRQOSA-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  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 608.78, ALogP 3.76, HBA 6, HBD 2, PSA 113.2, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C.Cl
InChIKey: MRJQTLJSMQOFTP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 640.87, ALogP 2.49, HBA 6, HBD 2, PSA 122.37, QED 0.34
Compound (SMILES): Oc1cc(CNC2CCCCC2)c(O)cc1CNC1CCCCC1
InChIKey: KLOQXDRZVQWPHQ-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  27380 nM (pChEMBL 4.563000202178955)
Descriptors: MW 332.49, ALogP 3.94, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)Nc1cccc2ccccc12
InChIKey: RUNFURRWVLSJGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.47, ALogP 6.95, HBA 5, HBD 2, PSA 93.19, QED 0.31
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1cnccc1=O)c1ccccc1
InChIKey: AFTYRGSRPBTOIY-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.35, ALogP 2.05, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCCCC1
InChIKey: BIONNFIPZIWEPQ-INIZCTEOSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4311 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.54, ALogP 2.7, HBA 5, HBD 1, PSA 70.47, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc([N+](=O)[O-])cc3)C(C)C)cc2)cc1
InChIKey: OTYMYFUZQJTBTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.64, ALogP 4.02, HBA 6, HBD 2, PSA 121.65, QED 0.27
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: JPANQFIORHJURS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cn1nc(NC(=O)C2CCC2C(=O)O)c2c(F)cccc21
InChIKey: DLVPXUXEQMYGMP-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71535 nM (pChEMBL 4.144999980926514)
Descriptors: MW 291.28, ALogP 1.76, HBA 4, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccco1
InChIKey: ZGVQSQNUUWRKKF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 298.34, ALogP 3.06, HBA 4, HBD 1, PSA 58.62, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIKey: DCGQZOVEUHQZLA-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 confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.62, ALogP 4.01, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: NISNWVZYKYOKOX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7232 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCOc3ccccc32)ccc1Cl
InChIKey: ULGAPDPVMWAJBK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.83, ALogP 2.24, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O
InChIKey: ZPDOWIALCXLQTM-BALWLHIASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 551.68, ALogP 4.29, HBA 7, HBD 2, PSA 100.57, QED 0.51
Compound (SMILES): COc1ccc(Oc2cnn(-c3ccc(C)cc3)c(=O)c2Cl)cc1
InChIKey: VSMUYFRHCILEHI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: UANLHJUTEFBHSS-AZGAKELHSA-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  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 429.52, ALogP 4.43, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): OC(COc1ccc(CNCCc2ccccc2F)cc1)CN1CCCCC1
InChIKey: UEPUESIGVKPOIH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 386.51, ALogP 3.38, HBA 4, HBD 2, PSA 44.73, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1O
InChIKey: AVGBWLDVGONISR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.35, ALogP 2.55, HBA 6, HBD 2, PSA 105.69, QED 0.62
Compound (SMILES): O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3
InChIKey: YYDLFVZOIDOGSO-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 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 291.26, ALogP -0.99, HBA 6, HBD 4, PSA 108.25, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(O)c12
InChIKey: YYLIVKBVIHHRKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 343.36, ALogP 2.73, HBA 7, HBD 2, PSA 93.57, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O
InChIKey: CFKXLZMHZOCZAV-UYECAPCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3285 nM (pChEMBL 5.480000019073486)
Descriptors: MW 558.72, ALogP 3.48, HBA 7, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc2ccccc2c1
InChIKey: OZLPRNGNHWYVRI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 440.5, ALogP 3.82, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChIKey: IXQKXEUSCPEQRD-OUKQBFOZSA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F
InChIKey: KEINNDRYVWLXGF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6603 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.34, ALogP 0.3, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIKey: OLXJZFCAHOYHSL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1ccc2cc(N3CCCC3=O)ccc2c1
InChIKey: LOQGKIPWOPYMKX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.98, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1O)c1cccs1
InChIKey: WRHPXDCIHFLNLP-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 233.29, ALogP 2.38, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HRHZCBHIGBSZLL-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.07, HBA 6, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JUDZIDYGKVELIC-FMFHQTEESA-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 897.1, ALogP -1.97, HBA 22, HBD 6, PSA 311.22, QED 0.03
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: MBNRIDZSQPHJRF-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 285.3, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MBTZPOAHUSXGKN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 404.39, ALogP 4.36, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): COC(=O)C1CCC(=O)N1C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1
InChIKey: QAKWKFBDSZKEDA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 429.47, ALogP 2.97, HBA 7, HBD 0, PSA 83.53, QED 0.6
Compound (SMILES): COc1ccc(Oc2c(C3CC3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: BOSONUOCNBJILM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.4, ALogP 4.22, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCCN1CCOCC1
InChIKey: VQZSRUVSNOEJHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 1.7, HBA 5, HBD 0, PSA 64.84, QED 0.45
Compound (SMILES): O=Cc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O.[Na+]
InChIKey: ICHPRAPQVPJUBP-UHFFFAOYSA-M
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 39266 nM (pChEMBL 4.409999847412109)
Descriptors: MW 306.3, ALogP 2.87, HBA 6, HBD 2, PSA 116.39, QED 0.51
Compound (SMILES): Oc1cc(NC2CCCCCC2)nc(O)n1
InChIKey: MLHAILAUTHONAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 8689 nM (pChEMBL 5.059999942779541)
Descriptors: MW 223.28, ALogP 2.02, HBA 5, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: AVXQTBRECTZDJT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.53, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCCCCCCN(c1ccccc1)[C@@H]1C[C@H]2CCCC(=O)N3CC[C@@H](C1)[C@@H]23
InChIKey: LJOQSTTUIOFKNY-SWXWDQRWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 7906 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.59, ALogP 5.64, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NNWSLHUVQSYOBD-NTMALXAHSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.73, ALogP 3, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: WCAVZNOITVMWDF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94125 nM (pChEMBL 4.026000022888184)
Descriptors: MW 521.58, ALogP 5.11, HBA 7, HBD 2, PSA 126.11, QED 0.31
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2)n1
InChIKey: UUJNFFPMNMRHOQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 309.33, ALogP 2.24, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ncn[nH]1
InChIKey: FXNHXGWLVYQQON-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.24, ALogP 0.83, HBA 5, HBD 2, PSA 89.13, QED 0.82
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccccc2)n1O
InChIKey: URIZACHEOCEEER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: FUZWNBTVQCZRHI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): O=C(c1ccccc1)n1sc2ccccc2c1=O
InChIKey: WHAFQSPDQFNSPQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 255.3, ALogP 2.75, HBA 4, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): c1ccc(Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIKey: OBNJYHVKQLPHEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 370.46, ALogP 3.2, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1
InChIKey: PRDKQFDYKQBZRC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  96110 nM (pChEMBL 4.017000198364258)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CC(C)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: WLOUUOGRUBGLOQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67629 nM (pChEMBL 4.170000076293945)
Descriptors: MW 284.32, ALogP 3.56, HBA 5, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): O=C(COc1ccc(F)c(Cl)c1)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: UXQBHSWCGSOKGY-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.72, ALogP 3.69, HBA 5, HBD 1, PSA 77.25, QED 0.75