lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: ONCPXAIQMRPHQX-MPCXXSGUSA-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  5740 nM (pChEMBL 5.241000175476074)
Descriptors: MW 657.86, ALogP 4.93, HBA 6, HBD 2, PSA 111.12, QED 0.28
Compound (SMILES): CNc1cccnc1C=NNC(N)=S
InChIKey: PRSZSMVFSUELRT-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 = 18366 nM (pChEMBL 4.739999771118164)
Descriptors: MW 209.28, ALogP 0.29, HBA 4, HBD 3, PSA 75.33, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DDOZONCQZRKYCR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 462.53, ALogP 2.12, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: YABUAIOJPKDZME-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.7, ALogP 6.11, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): Cc1ccc(CC2(OCCN(C)C)CCC(C(C)(C)C)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZQRALAUDFDVDAR-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  9485 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 331.54, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: YTDFSDPAYZLWFT-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 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 364.5, ALogP 4.74, HBA 6, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCn2nc(C)cc2C)no1
InChIKey: NXCKTYJODHXUNG-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 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 386.48, ALogP 3.22, HBA 7, HBD 1, PSA 82.18, QED 0.6
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1ccccc1)C2.[Br-]
InChIKey: JIXCGVJVBPXRHT-UHFFFAOYSA-M
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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 260.36, ALogP 2.61, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)Cc1ccccc1
InChIKey: GPXQTGOIKSIXDF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.65, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-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 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MMBKGPMCUOXQRM-ONEGZZNKSA-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 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 428.62, ALogP 4.4, HBA 6, HBD 0, PSA 68.28, QED 0.46
Compound (SMILES): CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1
InChIKey: ZGAVNXQAROBPJG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 359.54, ALogP 3.02, HBA 4, HBD 1, PSA 43.76, QED 0.39
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccccn3)C2)c1
InChIKey: CUTKXPZNBLHZGH-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 311.34, ALogP 1.9, HBA 5, HBD 1, PSA 72.81, QED 0.92
Compound (SMILES): Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2)c1
InChIKey: SKKMURHUNFVROZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9748 nM (pChEMBL 5.010000228881836)
Descriptors: MW 276.72, ALogP 3.63, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)Cc2ccc(F)cc2)n1
InChIKey: OQRLBTPKVSUOAX-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 341.35, ALogP 2.31, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CCOC(=O)C(=O)Cc1cccnn1
InChIKey: GEMVXGZBNSVVGD-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4083 nM (pChEMBL 5.389999866485596)
Descriptors: MW 194.19, ALogP 0.15, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: UJYQXDUESKLNIM-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): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1
InChIKey: KPUWUJIDIFYLGM-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 385.45, ALogP 3.36, HBA 8, HBD 2, PSA 97.47, QED 0.37
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1)c1cccnc1
InChIKey: FVVXMBTYFRNMAK-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  149.3 nM (pChEMBL 6.826000213623047)
Descriptors: MW 300.43, ALogP 3.08, HBA 3, HBD 2, PSA 40.52, QED 0.51
Compound (SMILES): COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: NRTOUGPMXLJETQ-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  88450 nM (pChEMBL 4.052999973297119)
Descriptors: MW 306.31, ALogP 2.8, HBA 6, HBD 2, PSA 77.38, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-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 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2C
InChIKey: LRDRLMCOSRRVKE-UHFFFAOYSA-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
InChIKey: RYFFZJHGQCKWMV-YUNKPMOVSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.34, ALogP 2.93, HBA 7, HBD 3, PSA 113.29, QED 0.56
Compound (SMILES): C#CCOc1ccc(OC)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: VCVRPAWYFSEOOQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 405.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.39, ALogP 2.36, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: UOTPJUHVENRIFZ-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  5810 nM (pChEMBL 5.236000061035156)
Descriptors: MW 414.41, ALogP 2.87, HBA 8, HBD 0, PSA 108.21, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(Cl)c2)c1Cl
InChIKey: YVCNRUUARUIANV-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.12, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)c1cc(F)ccc1S
InChIKey: YOGWMQWWFJRYEW-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 247.29, ALogP 3.37, HBA 2, HBD 2, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C(C)(C)C)CC1
InChIKey: PRYQSCKWFZFLNT-AOMIVXANSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.6, ALogP 6.04, HBA 3, HBD 1, PSA 27.63, QED 0.69
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: JZCBZZIWVBWSLX-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 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.5, ALogP 1.98, HBA 5, HBD 0, PSA 84.72, QED 0.77
Compound (SMILES): CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: NGSBHZFTKFWKBZ-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 531.63, ALogP 3.53, HBA 9, HBD 1, PSA 109.39, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): CCc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc1C
InChIKey: PTGPLMZMHWFKRC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 356.45, ALogP 3.41, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIKey: MFALGLIDMOWGLN-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 = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 385.37, ALogP 3.35, HBA 5, HBD 1, PSA 67.59, QED 0.75
Compound (SMILES): CN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YXOOERYTESKBEH-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 409.47, ALogP 1.32, HBA 6, HBD 3, PSA 113.22, QED 0.56
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(F)cc2)n1
InChIKey: IOZGIZNANBPDOB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COCC/N=c1\ssnc1Cl
InChIKey: MUBCMDNJTHSHSB-ALCCZGGFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.71, ALogP 1.41, HBA 5, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: LAEMLQRFDSUBJD-ZCYQVOJMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 482, ALogP 5.84, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DPMMBTHTYCBMDP-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 461.49, ALogP 5.4, HBA 5, HBD 2, PSA 74.85, QED 0.31
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(Br)c1
InChIKey: PLNMDGZBZDYYEK-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 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: CRRAZXSUDUXJIX-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 341.77, ALogP 2.85, HBA 4, HBD 2, PSA 92.7, QED 0.87
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIKey: BFFQFOBHPRLZCN-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 > 67508 nM (pChEMBL 4.171000003814697)
Descriptors: MW 290.3, ALogP 4.7, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1ccc2cccnc2c1O
InChIKey: VVRFQSOMYLFRRY-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 394.47, ALogP 4.35, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: JSOQTMSSJJUDEG-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.47, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LTMIYMAXHPKSLK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 484.27, ALogP 5.67, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): Cn1c(SSc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
InChIKey: VJDGONRHHHOESK-UHFFFAOYSA-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 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.53, ALogP 5.29, HBA 6, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-SDXDJHTJSA-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  48490 nM (pChEMBL 4.314000129699707)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): Cc1cc(NC2=CC(=O)C(=O)c3ccccc32)no1
InChIKey: IFSUAZMMRGKLIC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.25, ALogP 2.2, HBA 5, HBD 1, PSA 72.2, QED 0.83
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-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 = 29120 nM (pChEMBL 4.539999961853027)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc[nH]n2)c1
InChIKey: JXBBZJQHFGRSCZ-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 1.67, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c(O)cccc12
InChIKey: QBIBHMLLBCXKFX-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 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 293.32, ALogP 3.78, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O
InChIKey: PDPXPSFGKVOGSM-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 425.44, ALogP 1.68, HBA 9, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: MVIWFFDPSPYDKQ-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 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.38, ALogP 2.36, HBA 8, HBD 2, PSA 101.13, QED 0.42
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: PQJGJICEZJKAOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.4, ALogP 3, HBA 3, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: WPNJSSIGAQECNK-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 424.53, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-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 = 14397 nM (pChEMBL 4.840000152587891)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBRMKJXVRIZEJO-NTEUORMPSA-N
Target: Acylamino-acid-releasing enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P13798
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: APEH Assay Panel member description: Inhibition of N-acylaminoacyl-peptide hydrolase (APEH) (anti-target)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.39, ALogP 1.54, HBA 8, HBD 0, PSA 140.14, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: YFWGTWLLBKPUKI-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.79, ALogP 3.47, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-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 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 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-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 = 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): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: DEXGYQDWSASSFT-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 445.58, ALogP 5.95, HBA 5, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): COC1=CC(=O)C(OC)=C(OC)C1=O
InChIKey: OIMLWOWVDNEGEN-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 198.17, ALogP 0.17, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(CS(=O)(=O)Oc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: PAAGMXNSUGSNLR-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  41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 388.74, ALogP 2.77, HBA 8, HBD 1, PSA 149.88, QED 0.45
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C1(CCSCC1)C(C#N)=C(N)O2
InChIKey: UMJHNBLPUFYKMD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.37, ALogP 0.98, HBA 7, HBD 2, PSA 114.02, QED 0.78
Compound (SMILES): Clc1ccc(C=Cc2ccccn2)c(Cl)c1
InChIKey: RKOSAWWBEHBDKH-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 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 250.13, ALogP 4.56, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: ODBFITQLIBHDCW-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 = 990 nM (pChEMBL 6)
Descriptors: MW 356.81, ALogP 4.39, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)c(C)c1
InChIKey: PRUCKCJFCSXWAC-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.44, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: NLRDEAZQGGDLPB-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.47, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)C1
InChIKey: ZSYQKSGFYKGCAP-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 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.29, ALogP 4.59, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1
InChIKey: WYFQLWCZJGLWTR-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.62, ALogP 1.3, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2
InChIKey: MODNMLYGANOZDZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 3.59, HBA 5, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(I)c1
InChIKey: PHZMAJFIJFHPHX-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.18, ALogP 3.66, HBA 3, HBD 0, PSA 22, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: NMXGSJBSRAABEA-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: IYMNTEAJVFVBIO-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 505.64, ALogP 5.97, HBA 7, HBD 0, PSA 49.39, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: WZBDINFXSFDSTL-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 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.33, ALogP 5.8, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2n1
InChIKey: PXAINLBAJYPXAI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.53, ALogP 5.16, HBA 7, HBD 0, PSA 68.86, QED 0.36
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIKey: ZBGYDEFUZMXMMM-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: GXPGVJNNZAKIEM-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.15, ALogP 5.29, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.O
InChIKey: AOFIMJMWPZOPAJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10310 nM (pChEMBL 4.986999988555908)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCC1)N2
InChIKey: IMFHRPYNXZSTBY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 224.31, ALogP 3.95, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIKey: NGVXZLQVYUIVNK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.5, ALogP 4.27, HBA 5, HBD 1, PSA 75.01, QED 0.76
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: QPYAUURPGVXHFK-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  11090 nM (pChEMBL 4.954999923706055)
Descriptors: MW 306.23, ALogP 1, HBA 7, HBD 0, PSA 126.9, QED 0.46
Compound (SMILES): COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O
InChIKey: SOVUSQJSJHIYNN-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 444.53, ALogP 1.97, HBA 5, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)C1CCOCC1
InChIKey: QISNIJWRXLBXRT-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 283.71, ALogP 2.4, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: DFRIGQFLCYNRJR-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 > 54690 nM (pChEMBL 4.26200008392334)
Descriptors: MW 450.56, ALogP 2.4, HBA 6, HBD 1, PSA 102.01, QED 0.64