lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: FAIALGLSVDABPL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.34, ALogP 2.82, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCC(C)C2
InChIKey: BEUPHCIEQJCRAZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.41, ALogP 4.05, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: LPPHNHBQYKUYHB-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  3770 nM (pChEMBL 5.423999786376953)
Descriptors: MW 277.19, ALogP 1.24, HBA 6, HBD 0, PSA 123.66, QED 0.46
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: DDXUBTONJGDEDE-WVIBYCHQSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.37, ALogP 5.15, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: YHSWWHRRGBPGOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.44, ALogP 2.4, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
InChIKey: DTFARBHXORYQBF-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 38.65 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IVXCCONSJKCOIB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.45, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1
InChIKey: DGZHDCOAURPHLR-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  1157 nM (pChEMBL 5.936999797821045)
Descriptors: MW 305.4, ALogP 1.96, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-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 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
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  38310 nM (pChEMBL 4.416999816894531)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: ORXJMMUTXRTWHW-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 > 35859 nM (pChEMBL 4.445000171661377)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: XEIMOZGSQLVHSP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: UMBZFVVVNVWMLL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 382.38, ALogP 1.03, HBA 7, HBD 2, PSA 111.55, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: ONRBOMHCSJVLRN-JQPJIWSRSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14426 nM (pChEMBL 4.840000152587891)
Descriptors: MW 965.27, ALogP 1.28, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: WDLRUFUQRNWCPK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.42, ALogP -2.45, HBA 8, HBD 4, PSA 162.16, QED 0.34
Compound (SMILES): COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: CWSWRRUTAJLONR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.37, ALogP 2.9, HBA 5, HBD 0, PSA 65.49, QED 0.87
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)c1
InChIKey: MGGBJXRRTSWNMG-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AEAQZZIQJZCEOK-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 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.27, ALogP 2.54, HBA 6, HBD 0, PSA 95.74, QED 0.33
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-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 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: NKIPVDSATFHILU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35856 nM (pChEMBL 4.445000171661377)
Descriptors: MW 351.7, ALogP 1.68, HBA 6, HBD 1, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4ccccc34)c2=O)cc1
InChIKey: DMCSOBVBUJXKJS-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 378.82, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIKey: GMLHELGUTASQCP-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.34, ALogP 2.72, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1
InChIKey: FOCAKYCVXWBREO-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  88200 nM (pChEMBL 4.054999828338623)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(CC)Cc3ccccc3)cc2)cc1
InChIKey: VNNHFJLDOVXNOG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.65, ALogP 3.98, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: VGDXLARWNKYWQJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.[Cl-]
InChIKey: OEGQPXPIKZELFM-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 > 54721 nM (pChEMBL 4.26200008392334)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for full-length MST1
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2CC1C
InChIKey: AMRURXXIOGUNSH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.58, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: UAGOWLXKRNEDAM-OBSYWNEWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.9, ALogP 6.05, HBA 6, HBD 1, PSA 69.78, QED 0.4
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-KGENOOAVSA-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 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: XXOXFAXJMXWHSL-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.53, ALogP 2.31, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIKey: CYXNWGGLZBUIJH-GRVJEYRUSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3498 nM (pChEMBL 5.460000038146973)
Descriptors: MW 554.3, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: SBWHTHVHPNGIRM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 422.54, ALogP 4.67, HBA 8, HBD 0, PSA 69.9, QED 0.24
Compound (SMILES): CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
InChIKey: SXKOCXTXIUNMEN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 12037 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.46, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC
InChIKey: UBRQJRNYSGYVLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.14, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: LCYPBPWKIODAKD-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 = 4504 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.36, ALogP 3.28, HBA 6, HBD 1, PSA 83.66, QED 0.48
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: LIEQFRAOYCUBJU-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1
InChIKey: RNDJISJXHPCBMO-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 332.37, ALogP 2.11, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(=O)[O-].Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: KCZFREYKTLNWQR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 4.57, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIKey: UQCIGWHFYGTONM-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 338.52, ALogP 4.43, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIKey: AVQYMSDSZMZIHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 393.53, ALogP 4.4, HBA 5, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2O
InChIKey: SRAZCUGEAYIAKK-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 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 227.22, ALogP 2.66, HBA 3, HBD 1, PSA 63.37, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OXCBRRTZSBVNKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 687.51 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.42, ALogP 3.79, HBA 5, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: LSWCOOVGYNLMFY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.4, ALogP 4.35, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: GNHBJXDWNKDKDF-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 279.28, ALogP 3.16, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
InChIKey: IHDTVQWTNDELLP-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 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: MBBQHGNQAXUPRK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1
InChIKey: BNLCKUOEYOMNTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BAETXXNPJDZARW-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 465.58, ALogP 2.92, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: BTXVDTFVASAZJF-IBGZPJMESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19261 nM (pChEMBL 4.710000038146973)
Descriptors: MW 416.41, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1ncccn1
InChIKey: FTVKANYOVYWVHC-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 253.26, ALogP 2.45, HBA 6, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: DEKZHSHBOMNVKF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.52, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)c2ccc3cc(OC)ccc3c2)N(C)C)cc1
InChIKey: XFYTYUXTEZXNGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92426 nM (pChEMBL 4.033999919891357)
Descriptors: MW 406.53, ALogP 4.38, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-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 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIKey: ZRCKEEUPFRUPHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 514.56, ALogP 1.23, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: LPPHNHBQYKUYHB-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  6330 nM (pChEMBL 5.198999881744385)
Descriptors: MW 277.19, ALogP 1.24, HBA 6, HBD 0, PSA 123.66, QED 0.46
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: DDXUBTONJGDEDE-WVIBYCHQSA-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 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 489.37, ALogP 5.15, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: YHSWWHRRGBPGOZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.44, ALogP 2.4, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10973 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: XEIMOZGSQLVHSP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-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 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: UMBZFVVVNVWMLL-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 382.38, ALogP 1.03, HBA 7, HBD 2, PSA 111.55, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 = 65601 nM (pChEMBL 4.179999828338623)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: WDLRUFUQRNWCPK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.42, ALogP -2.45, HBA 8, HBD 4, PSA 162.16, QED 0.34
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)c1
InChIKey: MGGBJXRRTSWNMG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AEAQZZIQJZCEOK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.27, ALogP 2.54, HBA 6, HBD 0, PSA 95.74, QED 0.33
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1
InChIKey: FOCAKYCVXWBREO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 19615 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(CC)Cc3ccccc3)cc2)cc1
InChIKey: VNNHFJLDOVXNOG-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 479.65, ALogP 3.98, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.[Cl-]
InChIKey: OEGQPXPIKZELFM-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  97470 nM (pChEMBL 4.011000156402588)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding constant for full-length MST4
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2CC1C
InChIKey: AMRURXXIOGUNSH-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.58, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.65