lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cc1
InChIKey: DIGXYAOMVUWFKX-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 333.77, ALogP 3.29, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NZFSITISISONCP-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4473 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.78, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: CHRVPHUVXLCABI-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 441.55, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: FJFWBXPNYHHTEH-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.44, ALogP 5.2, HBA 7, HBD 2, PSA 111.65, QED 0.38
Compound (SMILES): COC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: LYPJVUYYJLQGMG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1
InChIKey: MLLWPYFCRPAUQE-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 294.31, ALogP 2.08, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1
InChIKey: PEJVQFYUTWZIDL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.49, ALogP 2.63, HBA 5, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1
InChIKey: ISTKKLXTQRJPRV-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 > 67491 nM (pChEMBL 4.171000003814697)
Descriptors: MW 286.33, ALogP 4.87, HBA 3, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SSYWGHLHSZZESE-BJMVGYQFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8131 nM (pChEMBL 5.090000152587891)
Descriptors: MW 529.62, ALogP 2.41, HBA 8, HBD 1, PSA 125.33, QED 0.31
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: OUQYSQCBSLJOAH-UYEZAFAQSA-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 577.91, ALogP 5.8, HBA 5, HBD 2, PSA 75.19, QED 0.28
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccccc1
InChIKey: RTXREVNFKIEUGS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  36 nM (pChEMBL 7.443999767303467)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: OWSMUBKIKILYGC-RZZQBKOKSA-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 578.68, ALogP 5.4, HBA 5, HBD 2, PSA 75.19, QED 0.35
Compound (SMILES): O=C(O)C(F)(F)F.[O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
InChIKey: MFEQECQIZBXGIX-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 > 6188 nM (pChEMBL 5.208000183105469)
Descriptors: MW 251.25, ALogP 2.61, HBA 3, HBD 1, PSA 68.76, QED 0.53
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc(F)c(F)c2)o1
InChIKey: IEADXLJHWWTTJK-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  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 383.71, ALogP 3.82, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: BFKPPYHEXQOHRY-CYVLTUHYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 4.48, HBA 6, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 446.79, ALogP 4.9, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F
InChIKey: CZWSVMYPLKKOOE-CNHKJKLMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.35, ALogP 1.36, HBA 6, HBD 2, PSA 80.54, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)c1
InChIKey: LCXNMKFMOJHPBL-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  7970 nM (pChEMBL 5.098999977111816)
Descriptors: MW 473.55, ALogP 2.48, HBA 6, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCC(=O)N2C2CCCC2)cc1OC
InChIKey: SKWYPVSDMPVJQO-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.45, ALogP 2.64, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)[nH]c3C)CC2)cc1
InChIKey: RTUDJUJUGZGNPT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.46, ALogP 4.1, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): O=C(c1ccccn1)N(Cc1cc2cc(Cl)ccc2nc1O)CC1CC1
InChIKey: XIVDYPLUIADTEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.84, ALogP 4.04, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3cccs3)c2c1
InChIKey: ZQOGQDRNSPUZKT-UHFFFAOYSA-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 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.38, ALogP 3.51, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccccc2)cc1
InChIKey: IOAYIOJTJLIBBH-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.39, ALogP 3.33, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: XJQNIUJLPVSAAN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.49, ALogP 2.01, HBA 6, HBD 0, PSA 104.07, QED 0.54
Compound (SMILES): Cc1ccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1
InChIKey: YMPDUVHKFVDQJI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 61078.1 nM (pChEMBL 4.210000038146973)
Descriptors: MW 372.43, ALogP 4.26, HBA 6, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): O=C(CCl)Nc1nc[nH]n1
InChIKey: LJTMQKUBHSDQHW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.56, ALogP -0.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]
InChIKey: ILSOAHPXYZRFBA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 227.29, ALogP 1.44, HBA 1, HBD 1, PSA 32.98, QED 0.79
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: DWGMIRCNXBJFEY-DHRITJCHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(OC(F)(F)Cl)cc1
InChIKey: OOXINTWQVJGTRU-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.73, ALogP 4.04, HBA 8, HBD 0, PSA 117.51, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
InChIKey: WWAIHFDHMLXCGQ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 8197 nM (pChEMBL 5.090000152587891)
Descriptors: MW 591.82, ALogP 5.73, HBA 6, HBD 0, PSA 88.4, QED 0.32
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccc(F)cc2s1
InChIKey: MFDPOBPFEUWZMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3158 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 2.24, HBA 5, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1
InChIKey: CNBOMMRBGMZJQM-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 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.52, ALogP 4.94, HBA 7, HBD 2, PSA 88.24, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)CON=C(N)CC(=O)NC1CCCCC1
InChIKey: BGXOMGFGDNSCQU-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 362.43, ALogP 1.76, HBA 5, HBD 3, PSA 115.04, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(Cl)c(Cl)c1
InChIKey: YNEMZALSULXCTQ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of GSTO1: Gel-based activity-based protein profiling (ABPP) IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1974, AID2175, AID2176, AID449772, AID449773, AID463081, AID463093, AID463094, AID463098, AID463101, AID463102, AID463110]
Measurement: IC50  45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 454.79, ALogP 5.15, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: RSEPBGGWRJCQGY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  27340 nM (pChEMBL 4.563000202178955)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QOICHLMIPNOKLN-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.61, ALogP 4.24, HBA 6, HBD 0, PSA 68.28, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)ccc1Cl
InChIKey: BHLPITNFEWNEDA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 466.94, ALogP 6.41, HBA 6, HBD 0, PSA 43.6, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)NN=C(C)c1ccccn1
InChIKey: PHYCOZLZEUMCBU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  25772 nM (pChEMBL 4.589000225067139)
Descriptors: MW 300.39, ALogP 2.8, HBA 4, HBD 2, PSA 58.54, QED 0.52
Compound (SMILES): Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(OCc5ccccc5)ncnc43)CC2)c(C)c1
InChIKey: OHXYGRXPONZZPF-UHFFFAOYSA-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 > 85344 nM (pChEMBL 4.068999767303467)
Descriptors: MW 484.6, ALogP 3.67, HBA 7, HBD 0, PSA 76.38, QED 0.4
Compound (SMILES): CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): OCCN(Cc1cccnc1)Cc1ccccn1
InChIKey: UMTLOMUSISRJSI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  4641 nM (pChEMBL 5.333000183105469)
Descriptors: MW 243.31, ALogP 1.47, HBA 4, HBD 1, PSA 49.25, QED 0.83
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C)cc2)o1
InChIKey: STDLVJYILZRTNU-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 > 67501 nM (pChEMBL 4.171000003814697)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: SBIICRSPNJNEPM-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 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.54, ALogP 2.5, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CC(=NNC(=S)N1CCCCCC1)c1ccccn1
InChIKey: LYIUREYWAKPINL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2999 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 276.41, ALogP 2.56, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(C)(C)CC2=O
InChIKey: XFYSUPHMJSFOLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 374.53, ALogP 5.37, HBA 5, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIKey: ANEOSUJKSRGASF-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 452.54, ALogP 2.89, HBA 6, HBD 1, PSA 87.64, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cc(O)nc(O)n1)Nc1cccc(Cl)c1
InChIKey: AEVATRVGSKDJTP-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 323.69, ALogP 1.34, HBA 7, HBD 3, PSA 121.64, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)cc1
InChIKey: OZFUFBFUDAHIBC-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.53, ALogP 2.33, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: NJPIIAYSVHDCBI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  14900 nM (pChEMBL 4.827000141143799)
Descriptors: MW 455.56, ALogP 3.03, HBA 5, HBD 3, PSA 116.42, QED 0.53
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: NNFDMVPYLMQXPF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.75, ALogP 4.71, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): COCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIKey: IUYWXBJWBMFZFD-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 387.37, ALogP 4.02, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccccc1Cl
InChIKey: FJTJITAIOTUTAR-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 361.79, ALogP 1.3, HBA 4, HBD 4, PSA 126.21, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(N)(=O)=O
InChIKey: HGQYLSVJOYZPEV-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 362.48, ALogP 2.61, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2F)cc1
InChIKey: UAGNBLOSWWMKHI-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.31, ALogP 3.27, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1
InChIKey: KQFDZUJYNWHPPF-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 304.27, ALogP 3.94, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCC(CC)CN1CC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)C2C1
InChIKey: SWJDENREBUOZHO-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 (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.36, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: FVJWJWDUBOPNQB-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cccc3nonc23)CC1CCO
InChIKey: XXLBMFOSCVWZAC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 396.49, ALogP 2.69, HBA 7, HBD 1, PSA 74.86, QED 0.63
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccco1
InChIKey: FPYQKQYJYQTQOG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.43, ALogP 2.38, HBA 7, HBD 1, PSA 91.29, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: VFXSFGBUHOOBQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  1330 nM (pChEMBL 5.875999927520752)
Descriptors: MW 493.56, ALogP 2.69, HBA 8, HBD 0, PSA 82.13, QED 0.4
Compound (SMILES): CCC1CCCCN1CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: AKNCSJRKGWTDMR-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 467.66, ALogP 3.54, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)cc1
InChIKey: MDLLSWJQIIAUQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  25926 nM (pChEMBL 4.585999965667725)
Descriptors: MW 293.28, ALogP 4.87, HBA 5, HBD 1, PSA 88.09, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIKey: PLPCOXIDAVHBMM-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  3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 331.37, ALogP 2.4, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): COc1cc(N)c2ncccc2c1Cl
InChIKey: GPRLNQZKYHNBCL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 208.65, ALogP 2.48, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VEMWRCJAJCQIPW-STBIYBPSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.52, ALogP 4.06, HBA 5, HBD 1, PSA 57.17, QED 0.42
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIKey: MKEYZRZWPPQMLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(N)n1
InChIKey: FHBLLCUQBZVVMP-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 200.25, ALogP 2.11, HBA 4, HBD 2, PSA 63.83, QED 0.78
Compound (SMILES): O=C(N[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HRLWGJCFIVNEJR-WUJTVENRSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  17800 nM (pChEMBL 4.75)
Descriptors: MW 754.88, ALogP 6.02, HBA 7, HBD 4, PSA 150.06, QED 0.1
Compound (SMILES): COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GLBKTSMZCIBQGM-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 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): O=C(O)c1cc(O)ccc1NC(=O)c1cccc2ccccc12
InChIKey: YHRXTORCSWOEDW-UHFFFAOYSA-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 = 3414 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.31, ALogP 3.5, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): Cc1ccc(CCNc2ncnc(Cl)c2N)cc1
InChIKey: QAMBRHGPUZVFRU-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 626.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 262.74, ALogP 2.68, HBA 4, HBD 2, PSA 63.83, QED 0.83
Compound (SMILES): O=P(O)(COc1ccccc1)COc1ccccc1
InChIKey: CFUIBPCMCATWCR-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.24, ALogP 3.33, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CN(N=O)c1ccc(CC2CCc3ccccc32)cc1
InChIKey: ZKNSUOLELWVHIH-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 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 266.34, ALogP 4.08, HBA 2, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: CXRWYPDRKHTCGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.52, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): O=C1NC(=S)NC1=Cc1ccco1
InChIKey: GARSQZBFJYWLJC-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 > 94134 nM (pChEMBL 4.026000022888184)
Descriptors: MW 194.22, ALogP 0.62, HBA 3, HBD 2, PSA 54.27, QED 0.51
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: RYAFCXITHUMHAI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.43, ALogP 1.88, HBA 7, HBD 2, PSA 104.35, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: ZRLTYTLPSGRSKI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  188 nM (pChEMBL 6.72599983215332)
Descriptors: MW 334.46, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChIKey: NISPVUDLMHQFRQ-VAWYXSNFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 53960 nM (pChEMBL 4.269999980926514)
Descriptors: MW 514.66, ALogP 3.62, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3nn2CCC(N)=O)cc1
InChIKey: GJRZXBSRRLEFAE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.35, ALogP 3.47, HBA 4, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nnc(Cl)c(Nc5ccccc5S(C)(=O)=O)n4)c(OC(CF)CF)c3)CC2)CC1
InChIKey: SOPVNBPMPPPFFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.18, ALogP 4.32, HBA 11, HBD 2, PSA 115.82, QED 0.31
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc(O)c2c1C
InChIKey: QYQBBDJCBYXELH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 424.53, ALogP 2.39, HBA 8, HBD 3, PSA 135.27, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: TZLMVQBDEXRXIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(OC)cc1
InChIKey: KBIOKBIJDAPLHC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 = 12752 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.49, ALogP 2.86, HBA 4, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(C)cc1C
InChIKey: FRKHCDRGSIRQAR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 3.06, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CN(C)C(CNc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIKey: NVJHCEJHMDWFNV-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 309.34, ALogP 3.82, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=C(c1cccs1)N1CCN(CCO)CC1
InChIKey: TYLWCRQZPDRRRQ-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  16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 240.33, ALogP 0.5, HBA 4, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): Nc1c(Br)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O
InChIKey: DXZPYQPJOJTKPU-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  96110 nM (pChEMBL 4.017000198364258)
Descriptors: MW 461.09, ALogP 2.82, HBA 5, HBD 2, PSA 114.53, QED 0.43