lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Selectivity interaction (Kinase panel (activity or binding assay)) EUB0000674a FLT4
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Selectivity interaction (Kinase panel (activity or binding assay)) EUB0000674a SIK1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Selectivity interaction (Kinase panel (activity or binding assay)) EUB0000674a TEK
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human COLO 205 cells using pHH-S10 as substrate incubated for 2 hrs by ELISA method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human MX1 cells using pHH-S10 as substrate incubated for 2 hrs by ELISA method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT-116 cells using pHH-S10 as substrate incubated for 2 hrs by ELISA method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human A549 cells using pHH-S10 as substrate incubated for 2 hrs by ELISA method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HeLa cells using pHH-S10 as substrate incubated for 2 hrs by ELISA method
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant aurora B (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-PNVYSBBASA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal biotinylated HIF-1alpha (786 to 826 residues) (unknown origin)/GST-tagged p300-CH1 domain (unknown origin) protein-protein interaction after 2 hrs by time-resolved fluoroimmunoassay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human AurA/TPX2 in PBS using Biotin-Ahx-RARRRLSFFFFAKKK-NH2 as substrate incubated for 30 mins in presence of ATP by LEADseeker assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AurB/INCENP in PBS using Biotin-Ahx-RARRRLSFFFFAKKK-NH2 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora-C/INCENP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human AurC/INCENP in PBS using Biotin-Ahx-RARRRLSFFFFAKKK-NH2 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to human AurB/INCENP assessed as inhibition constant using aurora sox peptide as substrate incubated for 60 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Binding affinity to human AurA/TPX2 assessed as inhibition constant using aurora sox peptide as substrate incubated for 60 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora-C/INCENP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to human AurC/INCENP assessed as inhibition constant using aurora sox peptide as substrate incubated for 60 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC1CC(C)(C)N=C(S)S1
InChIKey: KHBARPADEJDEFK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 175.32, ALogP 2.58, HBA 2, HBD 1, PSA 12.36, QED 0.56
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IYEJXJXJJNGZQY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.35, ALogP 4.58, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): [O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1
InChIKey: MEOPKNOHIKFEFO-JYRVWZFOSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.64, ALogP 3.19, HBA 2, HBD 0, PSA 39.21, QED 0.34
Compound (SMILES): O=C(NCCn1cc(SCc2ccc(F)cc2)c2ccccc21)c1c(F)cccc1F
InChIKey: QMWGWDOPRWPLBD-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.49, ALogP 5.78, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): Fc1ccc(Nc2nc(SCc3ccccc3F)nc3ccccc23)cc1
InChIKey: KSDGQEDLOPLSRE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.44, ALogP 5.94, HBA 4, HBD 1, PSA 37.81, QED 0.34
Compound (SMILES): CCC(O)CNc1nc(SC)nc2sc3c(c12)CCN(C)C3
InChIKey: PKSJCVCCSZSDHK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.5, ALogP 2.58, HBA 7, HBD 2, PSA 61.28, QED 0.65
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1
InChIKey: WJTKKHVDFGWIQS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.4, ALogP 2.97, HBA 5, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1
InChIKey: CVAQXSUYELNHDC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.75, ALogP 2.84, HBA 5, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIKey: PWOYSDZBSKHVNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.02, ALogP 6.8, HBA 6, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: RRQYNDVRIVGNQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 578.93, ALogP 3.81, HBA 10, HBD 2, PSA 157.6, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(NC(C)=O)sc2-c2ccc(OC)cc2)cc1
InChIKey: PIMOIEMETAHLNB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4049 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.43, ALogP 4.45, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1
InChIKey: OLKLATOBUFSZII-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.41, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
InChIKey: ABLACSIRCKEUOB-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.36, ALogP 3.66, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): COc1cc(O)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: HAIRUBAWLBUWML-HYXAFXHYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.32, ALogP 3.03, HBA 6, HBD 1, PSA 74.22, QED 0.67
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1
InChIKey: ZOCOSCXSMZRKFT-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.53, ALogP 5.54, HBA 8, HBD 0, PSA 92.31, QED 0.18
Compound (SMILES): CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1
InChIKey: CBSMTSPBUDUITL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 1.66, HBA 6, HBD 1, PSA 84.31, QED 0.91
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: VBGUCCHWFKIAQZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: AUTXCOYMVAMNAC-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  69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.4, ALogP 2.61, HBA 5, HBD 0, PSA 38.08, QED 0.82
Compound (SMILES): C=CCN1CC(c2nc3ccccc3n2Cc2cccc3ccccc23)CC1=O
InChIKey: CEWFYUOIDMFKFN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.48, ALogP 4.74, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1C2c1ccc(Cl)cc1
InChIKey: NNGLOGDPJVKHKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.88, ALogP 5.38, HBA 3, HBD 0, PSA 46.5, QED 0.66
Compound (SMILES): CCCCN(CC)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: RXYMQDBBPUMZQC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.98, ALogP 5.51, HBA 3, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(OCC4CCCO4)cc3)nc12
InChIKey: GYEIPKBACHQJHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.46, ALogP 4.41, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cnccn1
InChIKey: XYHRMVZGSLWREF-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.94, ALogP 3.02, HBA 7, HBD 2, PSA 113.52, QED 0.57
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIKey: FCEWTMLZJKEGGF-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1784, AID2126, AID2135, AID2140, AID2682, AID2686, AID435024, AID435027, AID449726, AID449727, AID488869, AID488871, AID488884]
Measurement: IC50 = 3968.83 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.37, ALogP 5.67, HBA 5, HBD 2, PSA 108.65, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCOCC1
InChIKey: VYAKWNMJPBYNBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 2.43, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COCCN(C(C)=O)c1nnc(-c2cnccn2)s1
InChIKey: ZPGDMHDTGQYSKK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.33, ALogP 0.99, HBA 7, HBD 0, PSA 81.1, QED 0.81
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: OGEFHQHHDDRHQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccco2)cc1
InChIKey: ZFBVVEOMBGSGKL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.46, ALogP 3.53, HBA 4, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc4sc(C)nc4c3)c(C#N)cc2c1
InChIKey: LQFAFKXMUHYPHQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 5.06, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): OCCNc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: SUBHOYOCFDCGBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2)c1
InChIKey: MAEYQFLIIQVDHC-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 542.61, ALogP 5.25, HBA 6, HBD 1, PSA 109.85, QED 0.23
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1F
InChIKey: STKITYOFYOSOHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: OVGDRZYYJZVFIS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.87, ALogP 4.62, HBA 7, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IJLDXKIMXVBWEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2cccc(C)c2)N3)cc1
InChIKey: RMVYCXOYFQSQBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.59, ALogP 3.58, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: JLNOIPRTFVXSKF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: PZPBCMSMHYHUAT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94