lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCC(Cc2ccccc2)CC1
InChIKey: YRQUORNRVFWFSZ-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 457.58, ALogP 3.11, HBA 6, HBD 1, PSA 71.64, QED 0.41
Compound (SMILES): O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O
InChIKey: JHTZZJGCWZYBMV-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  8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 516.5, ALogP 4, HBA 6, HBD 1, PSA 90.39, QED 0.38
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65
Compound (SMILES): O=C(CCSCCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1
InChIKey: FMVOKYHMOJAAIR-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.49, ALogP 2.8, HBA 5, HBD 2, PSA 82.92, QED 0.38
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: GBBFDWPPCQLGGT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: QUZXWQMDELKGNV-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 439.58, ALogP 3.19, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: RFIVTCCOIOUDON-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 > 54737 nM (pChEMBL 4.26200008392334)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c(OC)c1
InChIKey: ZUAAACBIEWKSNS-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.59, ALogP 1.99, HBA 9, HBD 1, PSA 93.34, QED 0.35
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: XIGZCYHYNKDXDN-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: KGMHUQFANVKPAU-ZVHZXABRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIKey: QJEQNMXYYQUOAY-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.81, ALogP 3.45, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): C=CCC(C)(NCc1ccccc1)c1ccco1.Cl
InChIKey: ICSJHKPQBOCXIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.33, ALogP 3.86, HBA 2, HBD 1, PSA 25.17, QED 0.78
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: FCFUGDBMTVTJEZ-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 544.52, ALogP 4.57, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)CS1
InChIKey: LFEOZFKTTRVPLB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.71, ALogP 5.42, HBA 7, HBD 1, PSA 63.99, QED 0.28
Compound (SMILES): O=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIKey: XDJMEYYASIYPFR-QGOAFFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 3.25, HBA 5, HBD 0, PSA 39.3, QED 0.49
Compound (SMILES): O=C1C(=C(I)I)c2ccccc2-c2ccccc21
InChIKey: XROGIZCTZXHJRQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1740 nM (pChEMBL 5.758999824523926)
Descriptors: MW 458.04, ALogP 5.09, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 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 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-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 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-UHFFFAOYSA-M
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  14250 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)O)o4)cc23)o1
InChIKey: YEJQKCNMELQRPL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 4.1, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-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 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)nn(CC#N)c2n1
InChIKey: AGNYBDJTTMPFHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.29, ALogP 2.36, HBA 5, HBD 0, PSA 59.43, QED 0.7
Compound (SMILES): Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1
InChIKey: SERWLEHIUCZSFH-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  2120 nM (pChEMBL 5.673999786376953)
Descriptors: MW 502.58, ALogP 6.69, HBA 8, HBD 2, PSA 136.12, QED 0.12
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): C[n+]1cccc(C(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: YGOWCNFPIGPKKK-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 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 213.26, ALogP 1.76, HBA 1, HBD 1, PSA 32.98, QED 0.76
Compound (SMILES): Oc1ccc(C=NNc2ccccn2)c(O)c1
InChIKey: NBSWRIBXGWRHMO-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 = 24116 nM (pChEMBL 4.619999885559082)
Descriptors: MW 229.24, ALogP 1.94, HBA 5, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 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 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor (unknown origin) using SNC-80 by high content imaging beta-arrestin translocation assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: VOGAXCJOOQXEOM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 307.31, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12.Cl
InChIKey: RNYRKTWQCNSDBK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 9067 nM (pChEMBL 5.039999961853027)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
InChIKey: BVVDNVJWDQLKET-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.75, ALogP 2.08, HBA 6, HBD 1, PSA 92.3, QED 0.93
Compound (SMILES): Oc1c2ccccc2c2c3c(cccc13)N=N2
InChIKey: KRIUNPBAQZGFQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 220.23, ALogP 4.43, HBA 3, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): COc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1
InChIKey: FKYCHXGKGFOXIV-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: RAVKGVBCSWBESJ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4404 nM (pChEMBL 5.360000133514404)
Descriptors: MW 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): O=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O
InChIKey: MRETZGWZOKFPDX-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 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 298.3, ALogP 1.76, HBA 5, HBD 4, PSA 106.31, QED 0.51
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: JSJXZDYLRJZPLA-DHRITJCHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): c1coc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHNZJKJYATYGCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C3CCCC3)cc2)cc1
InChIKey: ZVRNXAPDJOYFDK-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.68, ALogP 4.65, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: GBBFDWPPCQLGGT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: RFIVTCCOIOUDON-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 5984 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: XIGZCYHYNKDXDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: KGMHUQFANVKPAU-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIKey: QJEQNMXYYQUOAY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 16617 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.81, ALogP 3.45, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): O=c1/c(=C\c2cccn2-c2ccccc2)sc2nc3ccccc3n12
InChIKey: XDJMEYYASIYPFR-QGOAFFKASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 3.25, HBA 5, HBD 0, PSA 39.3, QED 0.49
Compound (SMILES): O=C1C(=C(I)I)c2ccccc2-c2ccccc21
InChIKey: XROGIZCTZXHJRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 458.04, ALogP 5.09, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-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 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-UHFFFAOYSA-M
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 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-ODLFYWEKSA-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)O)o4)cc23)o1
InChIKey: YEJQKCNMELQRPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 4.1, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-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 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): C[n+]1cccc(C(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: YGOWCNFPIGPKKK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 213.26, ALogP 1.76, HBA 1, HBD 1, PSA 32.98, QED 0.76
Compound (SMILES): Oc1ccc(C=NNc2ccccn2)c(O)c1
InChIKey: NBSWRIBXGWRHMO-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  26950 nM (pChEMBL 4.568999767303467)
Descriptors: MW 229.24, ALogP 1.94, HBA 5, HBD 3, PSA 77.74, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Oc1c2ccccc2c2c3c(cccc13)N=N2
InChIKey: KRIUNPBAQZGFQA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.23, ALogP 4.43, HBA 3, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: RAVKGVBCSWBESJ-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 = 140.16 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: JSJXZDYLRJZPLA-DHRITJCHSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): c1coc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHNZJKJYATYGCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 2556 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1
InChIKey: GBBFDWPPCQLGGT-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: RFIVTCCOIOUDON-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: XIGZCYHYNKDXDN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
InChIKey: KGMHUQFANVKPAU-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1
InChIKey: QJEQNMXYYQUOAY-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 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.81, ALogP 3.45, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): O=C1C(=C(I)I)c2ccccc2-c2ccccc21
InChIKey: XROGIZCTZXHJRQ-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 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 458.04, ALogP 5.09, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChIKey: GROJNADPOMHDCI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  54748 nM (pChEMBL 4.26200008392334)
Descriptors: MW 224.17, ALogP 0.08, HBA 4, HBD 3, PSA 111.9, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)n2)cc1
InChIKey: PLKUYFLKWJFBTD-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 519.61, ALogP 4.83, HBA 10, HBD 1, PSA 99.87, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(I)c1OCC(=O)O
InChIKey: PFYPXVPUAPYLDT-MHWRWJLKSA-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 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 524.34, ALogP 4.04, HBA 6, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIKey: RRILKACDATXKOV-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  31520 nM (pChEMBL 4.500999927520752)
Descriptors: MW 380.43, ALogP 4.04, HBA 3, HBD 0, PSA 51.43, QED 0.27
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1)c1ccc(C(=O)O)cc1
InChIKey: DNBJCUWLSQPWNP-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: ZZZCFNBBQNVYLT-YBFXNURJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: HEKAKRIKHWYOMJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.59, ALogP 2.5, HBA 5, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): Cc1cccc(-n2ccnc2CN2CCC(CO)(CC3CCCCO3)CC2)c1
InChIKey: QZKSLPAYGRHXFJ-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 383.54, ALogP 3.71, HBA 5, HBD 1, PSA 50.52, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: LKJVNMUZFRSIBN-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.03, ALogP 3.15, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: WXARHUFBCYJOBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK phosphorylation pre-incubated with compound before U69,593 stimulation for 10 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 558.54, ALogP 4.88, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CN1C(=O)/C(=N\CCO)c2c3ccccc3c(O)c3cccc1c23
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.35, ALogP 2.46, HBA 4, HBD 2, PSA 73.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Oc1c2ccccc2c2c3c(cccc13)N=N2
InChIKey: KRIUNPBAQZGFQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 220.23, ALogP 4.43, HBA 3, HBD 1, PSA 44.95, QED 0.44
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: JSJXZDYLRJZPLA-DHRITJCHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc(Br)cc1
InChIKey: OSMQSYGTMQDQRQ-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 345.2, ALogP 4.23, HBA 3, HBD 3, PSA 69.14, QED 0.65