lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: FEVAIKKNKKBYKQ-YVYLOCOQSA-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 = 17264 nM (pChEMBL 4.760000228881836)
Descriptors: MW 967.15, ALogP -3.06, HBA 23, HBD 7, PSA 377.17, QED 0.02
Compound (SMILES): Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1
InChIKey: INFVRTRIZNWRSP-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 312.37, ALogP 2.44, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIKey: UOSIKGNCJCOVJD-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 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): Cl.Cn1cccc1CNCCc1ccccc1
InChIKey: XKQOSNYYBHXUOL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.31, ALogP 2.36, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
InChIKey: DDENXCKSMYUDOW-PNGGRJFUSA-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 = 10857 nM (pChEMBL 4.960000038146973)
Descriptors: MW 577.91, ALogP 5.8, HBA 5, HBD 2, PSA 75.19, QED 0.28
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1
InChIKey: DGYYINVGTDMUNP-UITAMQMPSA-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 278.29, ALogP 1.08, HBA 5, HBD 2, PSA 101.98, QED 0.8
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1NC(=S)SC1=Cc1cc(Br)ccc1O
InChIKey: ARKQCBSGSQCIEZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: CWZFVXJCFDWXKY-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 387.89, ALogP 4.17, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: VLHCSOKANJVUSX-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.78, ALogP 3.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: YAQIKKBIALNQMC-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 374.51, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1Cl
InChIKey: PFRCTDKVBCHTRU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: QQRALFFNVXTMQZ-LQJZCPKCSA-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 = 5359 nM (pChEMBL 5.269999980926514)
Descriptors: MW 853.05, ALogP -1.9, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: SOIUUQHALQGWPY-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 572.57, ALogP 5.13, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC
InChIKey: DCBSQNRTTIRNJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.47, ALogP 2.21, HBA 8, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1
InChIKey: DSXFLAAATSEOFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  21057 nM (pChEMBL 4.677000045776367)
Descriptors: MW 248.29, ALogP 2.99, HBA 3, HBD 3, PSA 80.72, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(O)c2ccccc12
InChIKey: XRFJYELKSPKALL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 278.31, ALogP 4.19, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)o1
InChIKey: IGDLFBMSKBWHDB-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  35865 nM (pChEMBL 4.445000171661377)
Descriptors: MW 307.38, ALogP 2.76, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GALSECMVGWTIIH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.49, ALogP 4.77, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CCCCCSc1nnc(C)c(O)n1
InChIKey: OTFCAKYDZUCINO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.31, ALogP 2.17, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-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 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: UGBYBGCCWJERKR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-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 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O
InChIKey: CFKXLZMHZOCZAV-UYECAPCLSA-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 558.72, ALogP 3.48, HBA 7, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: AVXQTBRECTZDJT-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.53, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: FUZWNBTVQCZRHI-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)CC)cc2)cc1
InChIKey: ZHBDEKIXYRCUDC-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 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: BTVTYTFKDAIDDQ-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 517.63, ALogP 0.98, HBA 9, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: GKEKJSRJUZQPFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14244 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.56, ALogP 3.38, HBA 8, HBD 2, PSA 153.56, QED 0.24
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-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 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1
InChIKey: RTIGBOQZDVBXCO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-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 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-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 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccccc1
InChIKey: VWWRVMYNXWIBJG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.29, ALogP 2.5, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-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 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-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 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: MUYSVNOTNMIVIH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O
InChIKey: UASMVRRVZNRGSL-GSHUGGBRSA-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 522.57, ALogP 4.16, HBA 5, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-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 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIKey: UOSIKGNCJCOVJD-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 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1
InChIKey: DGYYINVGTDMUNP-UITAMQMPSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.29, ALogP 1.08, HBA 5, HBD 2, PSA 101.98, QED 0.8
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: CWZFVXJCFDWXKY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.89, ALogP 4.17, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: YAQIKKBIALNQMC-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 374.51, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: SOIUUQHALQGWPY-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 572.57, ALogP 5.13, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1
InChIKey: DSXFLAAATSEOFE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 248.29, ALogP 2.99, HBA 3, HBD 3, PSA 80.72, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-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 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GALSECMVGWTIIH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.49, ALogP 4.77, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-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 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-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 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: BTVTYTFKDAIDDQ-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 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.63, ALogP 0.98, HBA 9, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-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 = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-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 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-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 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccccc1
InChIKey: VWWRVMYNXWIBJG-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 251.29, ALogP 2.5, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-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  14400 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 5345 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-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 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-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 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-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 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIKey: UOSIKGNCJCOVJD-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 < 3.1 nM (pChEMBL 8.508999824523926)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1
InChIKey: DGYYINVGTDMUNP-UITAMQMPSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.29, ALogP 1.08, HBA 5, HBD 2, PSA 101.98, QED 0.8
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: CWZFVXJCFDWXKY-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.89, ALogP 4.17, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1
InChIKey: DSXFLAAATSEOFE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 248.29, ALogP 2.99, HBA 3, HBD 3, PSA 80.72, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-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 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GALSECMVGWTIIH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 532.49, ALogP 4.77, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: UGBYBGCCWJERKR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72