lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(=C(Nc2ccc(F)cc2)c2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: KDEWLAVBWTXJGU-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 = 3174 nM (pChEMBL 5.5)
Descriptors: MW 387.8, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C4CC4)cc3)c2=O)cc1
InChIKey: HPTGCJTXJCOTKX-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.82, ALogP 4.56, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O
InChIKey: VRQZJKLTBLHHHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.2, ALogP 1.5, HBA 3, HBD 3, PSA 95.08, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(I)ccc2C(=O)O)cc1
InChIKey: SCTZWHVCPYVIGW-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 = 14214.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.17, ALogP 3.25, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): O=C(C=Cc1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-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 = 2806 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(OC)cc3)CC2)nc1
InChIKey: TXGWQMGTUPKTLU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54689 nM (pChEMBL 4.26200008392334)
Descriptors: MW 452.58, ALogP 3.63, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: AMIXCINAFZZVCH-QFIPXVFZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.54, ALogP 3.68, HBA 8, HBD 1, PSA 81.62, QED 0.61
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Br)cc3C(=O)N12
InChIKey: ODMSJPMYAFKJEJ-MBPYSEENSA-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 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.4, ALogP 5.16, HBA 4, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7050 nM (pChEMBL 5.1519999504089355)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCOC(=O)c1ccncc1NC(=O)c1ccc(OC)cc1
InChIKey: WMVAWNWBJWNIDJ-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 300.31, ALogP 2.52, HBA 5, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1
InChIKey: MZLRVIBSEQHNCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: CXTSCWRTFYWYRB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 603.41, ALogP 9.05, HBA 6, HBD 1, PSA 59.97, QED 0.2
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MKNKIEVDDRZTOD-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 355.46, ALogP 2.93, HBA 4, HBD 1, PSA 36.97, QED 0.85
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: KQJCGQBRPHEZCS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.74, HBA 5, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: ZWXLRFGRQXAUOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 301.35, ALogP 2.91, HBA 3, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: NFUPYPDUPZTSAM-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 483.55, ALogP 2.87, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C#N)cc1
InChIKey: XYTWOSHJQAACPQ-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 286.72, ALogP 3.47, HBA 3, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BKUXDUXKCWEFET-NRFANRHFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: QPIZDCSLLOXNMH-CIAFOILYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1
InChIKey: JPMSNHIXZAXXEC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 714.75 nM (pChEMBL 6.150000095367432)
Descriptors: MW 499.66, ALogP 3.68, HBA 6, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): O=[N+]([O-])c1c(Br)cccc1/N=c1\ssnc1Cl
InChIKey: BCBIJQMMXLMHSB-FLIBITNWSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 352.62, ALogP 3.76, HBA 6, HBD 0, PSA 68.39, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: VPLZDXQCIXVAPO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1
InChIKey: NLQKHLWJIQQKDD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant in presence of [gamma-33P]ATP by radiometric kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.38, ALogP 3.51, HBA 6, HBD 2, PSA 90.49, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-FYJGNVAPSA-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nn[nH]n2)cc1
InChIKey: FZRYOABWZQVUIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Cc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21
InChIKey: WVZZOKWKSXXCKJ-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 349.43, ALogP 3.78, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cccnc1
InChIKey: PJXSSNFDSOFYGC-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.26, ALogP 1, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIKey: GOKRPRJULNBFNL-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  68930 nM (pChEMBL 4.1620001792907715)
Descriptors: MW 308.36, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIKey: XOGVBSMKUGDSAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.49, ALogP 5.9, HBA 6, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1sc2ccccc2c1=O
InChIKey: YZMZZSLNFZLMAJ-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 298.37, ALogP 3.26, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: ZNFDCRYPWMUQMP-UHFFFAOYSA-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 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.56, ALogP 2.92, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)sc21
InChIKey: YPGYHGUSLUJPJD-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.83, ALogP 4.48, HBA 5, HBD 0, PSA 56.14, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1
InChIKey: NKNQWGRORJPXNZ-GHTZIAJQSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 373.49, ALogP 4.24, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12
InChIKey: XNALBZAKYSASAR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29902 nM (pChEMBL 4.52400016784668)
Descriptors: MW 417.46, ALogP 5.75, HBA 6, HBD 0, PSA 70.79, QED 0.36
Compound (SMILES): CSc1nc(N)nc2c1ncn2CC(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: SXHNKXCPTHKWFG-GFCCVEGCSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.49, ALogP 3.16, HBA 7, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): CCC(Oc1ccccc1OC)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: AGOKKEWILKSTDI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1
InChIKey: FUJJWLNGGZIAGB-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
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: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 337.38, ALogP 2.06, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): COc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1OC(F)F
InChIKey: UYCVUDSJNATWDT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 466.39, ALogP 3.08, HBA 9, HBD 0, PSA 117.44, QED 0.24
Compound (SMILES): Cc1cc(=O)n2c3c(c4c(cc13)c(CN(C)C)cc(=O)n4C)OC2
InChIKey: KLUDZNBNJKYETH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 325.37, ALogP 1.57, HBA 6, HBD 0, PSA 56.47, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: GRPZEPZESNEBNA-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 309.33, ALogP 2.1, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1
InChIKey: JLZMZCOVVOTICF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 8636 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.24, ALogP 3.72, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): Oc1ccc(CCNC(=S)Nc2ccc(Cl)cc2Cl)cc1O
InChIKey: HLEHHTNDXCWHCU-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 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.26, ALogP 3.93, HBA 3, HBD 4, PSA 64.52, QED 0.49
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O
InChIKey: FJHHLBXTRXTTFF-BTOMHAHJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: LZRSDSNZGQYHGO-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 355.8, ALogP 2.94, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: RFWIIYGEWIILKE-UHFFFAOYSA-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): Nc1c(Cl)ncnc1Nc1ccc(C(=O)O)cc1
InChIKey: NPWMTNLQCYFNFQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3932 nM (pChEMBL 5.40500020980835)
Descriptors: MW 264.67, ALogP 2.15, HBA 5, HBD 3, PSA 101.13, QED 0.73
Compound (SMILES): COc1ccc(N)cc1NC(=O)CN1CCCC1
InChIKey: YGLQQANJEBEQSF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.31, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): COc1ccc2oc(-c3ccncc3)cc(=O)c2c1
InChIKey: GJRXUVZXOFTNKD-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 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO
InChIKey: UCHJWUYKBDWOMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
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 = 41220 nM (pChEMBL 4.380000114440918)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): Clc1nss/c1=N\c1cccnc1
InChIKey: OTJWASKIOPCIDV-YFHOEESVSA-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 229.72, ALogP 2.49, HBA 5, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): O=C(C[C@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1
InChIKey: UOCYSBJGKCZYFN-DZLASLNPSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 701.82, ALogP 5.37, HBA 7, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): O=C1C=CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: NLQWHIOPRSWUAS-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 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.87, ALogP 3.77, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2
InChIKey: UQYRAZQBGUKVIA-NHCUHLMSSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 21753 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.4, ALogP 3.65, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): CCOc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1.O=C(O)C(=O)O
InChIKey: JSZGZKGQJKECQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  965 nM (pChEMBL 6.014999866485596)
Descriptors: MW 314.39, ALogP 2.64, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=S)NCc2ccc(F)cc2)cc1
InChIKey: CIOHCVLHINCPFN-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.4, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: FOMSKCHXAFPNBV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.93, ALogP 4.98, HBA 8, HBD 2, PSA 97.47, QED 0.22
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: WWBBFDGOQJQXFK-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.54, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Br)cc2)CCCCC1
InChIKey: RHNRWKLWYAKABH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.28, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC(C(=O)O)CC1)n2C
InChIKey: XDCAIEYFOOMBOW-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 27240 nM (pChEMBL 4.570000171661377)
Descriptors: MW 447.56, ALogP 2.36, HBA 6, HBD 2, PSA 100.87, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccc(C)c3)cc2)CC1
InChIKey: FHJRAJAFJSVQFJ-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 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.44, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])n1
InChIKey: KZELZEOCXFNRTA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.17, ALogP 3.62, HBA 5, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1
InChIKey: FZAYTWWVJWFDJS-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 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.34, ALogP 3.95, HBA 4, HBD 2, PSA 65.18, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: GWYCSMPTXOHOLA-DHZHZOJOSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. SAR confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assa.   (Class of assay: confirmatory) 
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 385.31, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O)NCCc1ccccn1
InChIKey: MIMADKGOLNQFMZ-DRHOTGFKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1150 nM (pChEMBL 5.939000129699707)
Descriptors: MW 646.23, ALogP 5.01, HBA 5, HBD 2, PSA 107.63, QED 0.34
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1.[I-]
InChIKey: NEQOLWREAALSLP-UHFFFAOYSA-M
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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.37, ALogP 1.64, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: JTYRJSDKWQYIEE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCN=C(S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: UXNIRSLJTHESJA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 354.52, ALogP 3.94, HBA 2, HBD 2, PSA 35.83, QED 0.5
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1csc(N2CCC(C(N)=O)CC2)n1.O=C(O)C(F)(F)F
InChIKey: GJGUEEWGHYLYGA-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 306.39, ALogP 2.12, HBA 6, HBD 1, PSA 85.25, QED 0.94
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC
InChIKey: SRJISTVTQYIXCE-ATJXCDBQSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC2)c1
InChIKey: HLYQYMBHYFWTHR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54677 nM (pChEMBL 4.26200008392334)
Descriptors: MW 346.41, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr
InChIKey: VFOJBHJJEXIGII-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 429.31, ALogP 2.81, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): Cc1ccc(Cn2c(CCNc3nc(-c4ccc(C)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIKey: VGLHACPDHFTHIZ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9430 nM (pChEMBL 5.025000095367432)
Descriptors: MW 539.71, ALogP 5.59, HBA 7, HBD 3, PSA 92.07, QED 0.19
Compound (SMILES): O=C(Sc1ccc(Cl)cc1)c1ccccn1
InChIKey: RBNAZFJCKHTGFT-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 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.72, ALogP 3.67, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LEVKCXGFIWHMKH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.86, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JVUZXGLPFQGTHH-UHFFFAOYSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7849 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.84, ALogP 2.11, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1
InChIKey: RUOGXYMDRVZUKG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.75, ALogP 4.89, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YWJWLWGJKGPIBE-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.31, ALogP 2.87, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HQSZFBZWHLZCCR-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 > 69483 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 431.32, ALogP 3.78, HBA 4, HBD 2, PSA 77.56, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-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 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(C=NNc2ccc3ccccc3n2)c1O
InChIKey: RLGCDBYMJUKHRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 308.3, ALogP 3.29, HBA 6, HBD 2, PSA 100.65, QED 0.44
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1
InChIKey: MPVVWTJWKPXTEI-SYRLMZQMSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 925.11, ALogP -1.49, HBA 22, HBD 6, PSA 328.29, QED 0.03
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65