lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BWLSZCKRHLWKLH-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 595.79, ALogP 4.02, HBA 5, HBD 3, PSA 107.77, QED 0.31
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ZHNPIYLLDWNMTK-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 609.82, ALogP 4.41, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NBFJVEWYOWDDRD-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 569.73, ALogP 1.43, HBA 6, HBD 4, PSA 150.7, QED 0.34
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(=O)(=O)c1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VMODNEWYLILSMS-YSOADSQMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 645.83, ALogP 3.17, HBA 6, HBD 4, PSA 150.7, QED 0.25
Compound (SMILES): CCNC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: ZOBWRGLXMKGVBQ-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 562.72, ALogP 2.2, HBA 5, HBD 5, PSA 145.66, QED 0.3
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IHWAHCOLVXAEFK-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 624.79, ALogP 3.38, HBA 5, HBD 5, PSA 145.66, QED 0.22
Compound (SMILES): CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: ICLOIEGJOKLZFR-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.78, ALogP 2.37, HBA 5, HBD 5, PSA 128.59, QED 0.27
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BAMKYWPNUMTYIE-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 640.85, ALogP 3.55, HBA 5, HBD 5, PSA 128.59, QED 0.2
Compound (SMILES): CCNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC
InChIKey: BJUZJFHZFGNPNP-IYYUCAQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 547.74, ALogP 3.14, HBA 5, HBD 4, PSA 102.57, QED 0.31
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(C)cc1)C2
InChIKey: LIHJVSQKOXMPOK-JQHSSLGASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.51, ALogP 3.16, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cccs2)C3)cc1
InChIKey: HFTQYJMWGLHXEF-IPELMVKDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.58, ALogP 3.96, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: MFTPFSKSWLKVAS-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 638.81, ALogP 3.77, HBA 5, HBD 5, PSA 145.66, QED 0.21
Compound (SMILES): CCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC(C)C)cc1)C2
InChIKey: UJDMCPUQOYKAOH-IPELMVKDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.54, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccsc2)C3)cc1
InChIKey: QWOVRGQBXAFYSA-BEVDRBHNSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.58, ALogP 3.96, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccccn2)C3)cc1
InChIKey: UQEUAPWWVLMKMO-DBVUQKKJSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.54, ALogP 3.3, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: XXJHZERDDCOFPK-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.64, ALogP 1.84, HBA 5, HBD 4, PSA 130.55, QED 0.45
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CLNSAWIZKPMBPV-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.66, ALogP 1.55, HBA 5, HBD 5, PSA 159.65, QED 0.33
Compound (SMILES): CCNCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: JTJLCUCYKMOYJP-VETGFMSWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.72, ALogP 2.88, HBA 5, HBD 4, PSA 116.56, QED 0.33
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: DGEYISIFVMFBQY-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 652.84, ALogP 4.03, HBA 5, HBD 5, PSA 131.67, QED 0.19
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ABHODCSECYTOLV-PIXGQMGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 595.79, ALogP 4.06, HBA 5, HBD 4, PSA 116.56, QED 0.24
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NVNDSZWHCFDEAR-UCDLYESDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 609.82, ALogP 4.32, HBA 5, HBD 4, PSA 102.57, QED 0.22
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)C(C)C)C3)cc1
InChIKey: BBQWCBJUROWTEH-IPELMVKDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.54, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cccnc2)C3)cc1
InChIKey: LNJGJHQSWYYISQ-DQLDELGASA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.54, ALogP 3.3, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: UIAACWOVDAQNKS-IYYUCAQOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.74, ALogP 3.23, HBA 5, HBD 3, PSA 107.77, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3)cc1
InChIKey: JSVLCYCHSQNUNW-USCONSEESA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.55, ALogP 4.92, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIKey: SKLJLRWKHFMQSG-XKQJLSEDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.48, ALogP 3.87, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccccc2)C3)cc1
InChIKey: CIOYCGQMPDASGF-WTOYTKOKSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.55, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NOQRYBAHUHKPRC-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 550.73, ALogP 1.72, HBA 5, HBD 5, PSA 142.58, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(Cc3ccccc3)cc1)C2
InChIKey: VXRUSMDGHLZODH-QTJGBDASSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.61, ALogP 4.45, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-IPELMVKDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC#N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LHNHJCMAMFMGRA-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.63, ALogP 2.8, HBA 5, HBD 3, PSA 128.32, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: UVTSMKDDPOXVGV-OWAUWMPXSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.66, ALogP 5.2, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KQHWCFZCUNTTCW-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.66, ALogP 2.23, HBA 5, HBD 4, PSA 130.55, QED 0.42
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)O)nc31)[C@H](O)[C@@H]2O
InChIKey: SAWDVFUJIIOAEG-VTOGDGFCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.97, ALogP 1.34, HBA 9, HBD 5, PSA 162.49, QED 0.29
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: SQISXLYGNHYPKD-QPEQYQDCSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.77, ALogP 3.49, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)NC)CC3)cc2OC)ncc1Cl
InChIKey: QJQRUINNSMVZSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.11, ALogP 4.27, HBA 9, HBD 3, PSA 128.79, QED 0.34
Compound (SMILES): CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OC)ncc1Cl
InChIKey: SCNUGLCBAKORRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.09, ALogP 4.51, HBA 9, HBD 3, PSA 139.54, QED 0.33
Compound (SMILES): CCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1
InChIKey: LHMIGAGDYPHXSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 560.12, ALogP 4.5, HBA 9, HBD 4, PSA 120.51, QED 0.27
Compound (SMILES): COc1cc(OCC2CCCN(C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIKey: QGWMDCQQTSZJSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.13, ALogP 5.03, HBA 9, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: BHIAYYZJURJDGM-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 454.43, ALogP 5.13, HBA 4, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): COc1cc(N2CCC(N(C)C(C)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIKey: QTUCYUUFLOXXGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.13, ALogP 4.37, HBA 9, HBD 3, PSA 128.79, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccc(OC)cc3)ccc2OC)ncc1Br
InChIKey: JEHGIGXWTTUYGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.47, ALogP 5.32, HBA 8, HBD 3, PSA 114.47, QED 0.25
Compound (SMILES): CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)N(C)C)CC3)cc2OC)ncc1Cl
InChIKey: GHKKHZCLBRRQON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.13, ALogP 4.61, HBA 9, HBD 2, PSA 120, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIKey: HPYLAXVBJGJTSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.12, ALogP 4.45, HBA 9, HBD 3, PSA 111.72, QED 0.33
Compound (SMILES): O=C1CCC(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DFSUOZFSCKFNKX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.39, ALogP 2.96, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1cc(OCC(C)(C)CN(C)C)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIKey: PTWIBIICWMNEDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 577.15, ALogP 5.28, HBA 9, HBD 3, PSA 117.71, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N(C)C)c2C)ncc1Br
InChIKey: UQWWBZIIINMDBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.42, ALogP 4.01, HBA 7, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2OC)ncc1Cl
InChIKey: ZGUHXMNVUDIALY-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510, ALogP 3.69, HBA 8, HBD 4, PSA 134.5, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(-n3ccnc3C)cc2OC)ncc1Br
InChIKey: OWTAOUVQYMPSRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.44, ALogP 4.14, HBA 9, HBD 3, PSA 123.06, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC(C(N)=O)C3)cc2OC)ncc1Br
InChIKey: GJBCCJLNWRJQSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 590.5, ALogP 3.34, HBA 9, HBD 4, PSA 151.57, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OC)cc2OC)ncc1Br
InChIKey: BXFAKQVJYQDGLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.37, ALogP 3.65, HBA 8, HBD 3, PSA 114.47, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3cn[nH]c23)ncc1Br
InChIKey: AOBVNSLSAOQIPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 474.34, ALogP 3.51, HBA 7, HBD 4, PSA 124.69, QED 0.34
Compound (SMILES): C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O
InChIKey: MQSMYZIWVVXCPW-NSCUHMNNSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 435.66, ALogP 3.91, HBA 3, HBD 6, PSA 116.13, QED 0.13
Compound (SMILES): CNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)c2)CC1
InChIKey: QMPDIVCUYSILPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.11, ALogP 5, HBA 9, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: BCCAOEMMLTWKQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.93, ALogP 4.72, HBA 9, HBD 2, PSA 136.35, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C1=O)C(=O)O
InChIKey: XPYILMGOCNSRKF-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.43, ALogP -0.33, HBA 8, HBD 6, PSA 193.57, QED 0.23
Compound (SMILES): CN1[C@@H](Cc2ccccc2)CC[C@H]1Cc1ccccc1
InChIKey: FSPNFPLGHOHBGT-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 265.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(CN1C(=O)CC[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C1=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OIHUOLJEYIWTSC-GJZGRUSLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 485.45, ALogP -0.14, HBA 8, HBD 6, PSA 193.57, QED 0.22
Compound (SMILES): c1ccc(CCC[C@@H]2CC[C@H](CCCc3ccccc3)N2)cc1
InChIKey: WKJLZWWXLFVFEV-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.48, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN1[C@H](CCCc2ccccc2)CC[C@@H]1CCCc1ccccc1
InChIKey: FPNHERGNPFELRS-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 321.51, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): O=C(NO)C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: OCJJUBQJPOHGBE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1
InChIKey: LQXHQWYAQMLDIA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HotSpot assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 423.52, ALogP 5.19, HBA 6, HBD 0, PSA 66.97, QED 0.43
Compound (SMILES): COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: TYVSUIISWMVVPD-MLCCFXAWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 595.57, ALogP -1.3, HBA 12, HBD 5, PSA 240.62, QED 0.03
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: MWTKNRUTQKILSC-GOTSBHOMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 656.69, ALogP 1.71, HBA 11, HBD 3, PSA 187.9, QED 0.14
Compound (SMILES): COC(=O)[C@@H](CCl)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: IWUBCQQKSUBGLI-QWHCGFSZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.9, ALogP -0.14, HBA 9, HBD 2, PSA 149.57, QED 0.25
Compound (SMILES): CCn1sc(Cl)c(Cl)c1=O
InChIKey: CULLRSWFYPMIDP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 198.07, ALogP 2.24, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): CCn1sc(Cl)c(C)c1=O
InChIKey: PWQFDYMZDPXLEG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.66, ALogP 1.89, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ALOSAFNTVICCGI-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 473.61, ALogP 4, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NO)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: NDCGISZPOIMWEF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 1.07, HBA 6, HBD 4, PSA 141.67, QED 0.4
Compound (SMILES): O=C1NCc2c1n1c3ccccc3nc1c1nc3ccccc3n21
InChIKey: WCEBEHSGKDDPIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.32, ALogP 2.53, HBA 5, HBD 1, PSA 63.7, QED 0.48
Compound (SMILES): COC(=O)CCn1sc(Cl)c(Cl)c1=O
InChIKey: IEOLCPFVHLQOJV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 256.11, ALogP 1.78, HBA 5, HBD 0, PSA 48.3, QED 0.77
Compound (SMILES): COC(=O)CCn1sc(Cl)c(C)c1=O
InChIKey: YETKKDGVXTZNOU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.69, ALogP 1.43, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): CCn1c(=O)cc(Cl)[s+]1[O-]
InChIKey: YWJZIPJAYYQVGH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.63, ALogP 1.25, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): CCn1c(=O)c(Cl)c(Cl)[s+]1[O-]
InChIKey: QNOIPGXCWKRRET-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.07, ALogP 1.9, HBA 3, HBD 0, PSA 45.06, QED 0.67
Compound (SMILES): CCn1c(=O)c(C)c(Cl)[s+]1[O-]
InChIKey: KWXPAGNIWPNQJC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 193.66, ALogP 1.56, HBA 3, HBD 0, PSA 45.06, QED 0.64
Compound (SMILES): c1ccc(CC[C@@H]2CC[C@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc(CC[C@@H]2CC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-WOJBJXKFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(NO)C(c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2
InChIKey: WEOWFSNVPPFUOU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.34, ALogP 2.19, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-NHCUHLMSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(NO)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MITRLTIJDHOUFN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC5 (620-1122) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.15, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IQZXVPKSRQNNRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.44, ALogP 5.15, HBA 3, HBD 1, PSA 74.13, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br
InChIKey: UNXBOPYPCSFEJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.38, ALogP 4.12, HBA 6, HBD 3, PSA 96.01, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LPUNOWSWFBIBQH-JVXRWYCYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): COC(=O)CCn1c(=O)c(Cl)c(Cl)[s+]1[O-]
InChIKey: TUORGOWQFHVEGP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.11, ALogP 1.45, HBA 5, HBD 0, PSA 71.36, QED 0.62
Compound (SMILES): c1ccc(CC[C@H]2CC[C@H](CCc3ccccc3)N2)cc1
InChIKey: PUDQCLXRJFKADI-PMACEKPBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: KTRZGLCVCAVBHT-SFTDATJTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccnc3)c2)c1
InChIKey: NUAUUAREUGURAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 by HotSpot assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.41, ALogP 4.21, HBA 6, HBD 1, PSA 87.62, QED 0.58
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1
InChIKey: PTXFLURJVPXYJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.99, ALogP 3.87, HBA 9, HBD 2, PSA 105.68, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2F)ncc1Br
InChIKey: YXMUIXGURFNGQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.3, ALogP 3.91, HBA 6, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): COC(=O)CCn1c(=O)c(C)c(Cl)[s+]1[O-]
InChIKey: FJGJDKIRZPQKMT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.69, ALogP 1.1, HBA 5, HBD 0, PSA 71.36, QED 0.6
Compound (SMILES): CC(C)(C)n1c(=O)cc(Cl)[s+]1[O-]
InChIKey: XPUSAGLDGBTNOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 454.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 207.68, ALogP 1.98, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): CCCCCCCCCCCCSc1cc(=O)n(C(C)(C)C)[s+]1[O-]
InChIKey: XQOXCGDCQZWLSJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.63, ALogP 6.34, HBA 4, HBD 0, PSA 45.06, QED 0.24
Compound (SMILES): CCCCCCCCCCCCSc1cc(=O)n(CCC(=O)OC)[s+]1[O-]
InChIKey: GZZCNCOHGPBJKE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.15, HBA 6, HBD 0, PSA 71.36, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
InChIKey: LDEMREUBLBGZBO-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.24, ALogP -1.9, HBA 10, HBD 5, PSA 191.86, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)CC[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C1=O
InChIKey: JWMBSVHDEXJJQC-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N preincubated for 30 mins
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 338.27, ALogP -0.86, HBA 7, HBD 5, PSA 164.47, QED 0.35
Compound (SMILES): CCCCCCCCCCCCSc1c(Cl)c(=O)n(CCC(=O)OC)[s+]1[O-]
InChIKey: SCZPCNQHBPMVMI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of human recombinant histone acetyltransferase PCAF assessed as CoA-SH activity preincubated for 15 mins by CPM fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.06, ALogP 5.81, HBA 6, HBD 0, PSA 71.36, QED 0.15
Compound (SMILES): OC[C@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-OZNIXHKMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC[C@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-JCYYIGJDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC2CCCC2)n1
InChIKey: QRIYBUWKTAKGOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.09, ALogP 4.68, HBA 9, HBD 3, PSA 117.71, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: LNQVTSROQXJCDD-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): OC[C@@H](c1ccccc1)N1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-IARZGTGTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC[C@@H](c1ccccc1)N1[C@@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: ZEOMJYZHMPLSJT-KCHLEUMXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat brain synaptic vesicle by scintillation counting
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 399.58, ALogP 5.82, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYPCLQNNVOPZPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 474.03, ALogP 3.84, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BFMJMAMGDAILJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.01, ALogP 4.08, HBA 3, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UQETZOYIXIGUPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.93, ALogP 4.1, HBA 8, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69