lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccccc2)nc1N
InChIKey: LJJABVBEQQZFJA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.78, ALogP 0.99, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): CCN(CC)CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl.Cl
InChIKey: MNWZAJVWYYYKEE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.81, ALogP 0.09, HBA 7, HBD 5, PSA 146.04, QED 0.35
Compound (SMILES): CNCCN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl.Cl
InChIKey: XRFGINHXKHEVDC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.75, ALogP -1.01, HBA 7, HBD 5, PSA 146.04, QED 0.35
Compound (SMILES): CN(CCNc1nc(N)c(C(=O)NC(=N)N)nc1Cl)Cc1ccccc1.Cl
InChIKey: NOLZBOZYWHETTF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.85, ALogP 0.88, HBA 7, HBD 5, PSA 146.04, QED 0.36
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCCNCc2ccccc2)nc1N
InChIKey: XEPZHHALGNRHEA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.83, ALogP 0.54, HBA 7, HBD 6, PSA 154.83, QED 0.24
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(NCC[n+]2ccccc2)nc1N.[Cl-]
InChIKey: ZCVCHQJAACVMCZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.78, ALogP -0.26, HBA 6, HBD 5, PSA 146.68, QED 0.29
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCCSCc2ccccc2)nc1N
InChIKey: IGXPQXCCQFPWAE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.88, ALogP 1.68, HBA 7, HBD 5, PSA 142.8, QED 0.28
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(NCCS(=O)(=O)Cc2ccccc2)nc1N
InChIKey: STLSJCSDBGYVSM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.88, ALogP 0.36, HBA 8, HBD 5, PSA 176.94, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nc(N)c(C(=O)NC(=N)N)nc2Cl)cc1.Cl
InChIKey: XRQYGMPIKDZSAZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 426.89, ALogP 0.03, HBA 8, HBD 6, PSA 188.97, QED 0.2
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C.Cl
InChIKey: BGHBOQNLQNKPFO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: VBIJMGKUTXFXJL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Cl.N=C(N)NC(=O)c1ncc(N)nc1N
InChIKey: KJSJAVSFVQATDT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 195.19, ALogP -1.74, HBA 6, HBD 5, PSA 156.79, QED 0.26
Compound (SMILES): Cl.N=C(N)NC(=O)c1ncc(NCc2ccccc2)nc1N
InChIKey: GSPWKFIJYAMABK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.31, ALogP 0.29, HBA 6, HBD 5, PSA 142.8, QED 0.4
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(I)c(N)nc1N
InChIKey: OISRMKAPQONEBW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.08, ALogP -1.13, HBA 6, HBD 5, PSA 156.79, QED 0.25
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Br)c(N)nc1N
InChIKey: VXRFHWLUADQJNC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.08, ALogP -0.97, HBA 6, HBD 5, PSA 156.79, QED 0.33
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(-c2ccccc2)c(N)nc1N
InChIKey: BTOLWRQFLLFRER-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.28, ALogP -0.07, HBA 6, HBD 5, PSA 156.79, QED 0.38
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(C#Cc2ccccc2)c(N)nc1N
InChIKey: MNIBJACCFUUFOM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.31, ALogP -0.34, HBA 6, HBD 5, PSA 156.79, QED 0.28
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: GJOGVNKXCOLNRU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 658.53, ALogP 8.48, HBA 5, HBD 2, PSA 70.67, QED 0.15
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: WUMPZIJNRFMPNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: GMNFDNPPNBCUPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 451.79, ALogP 5.99, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(Cl)ccc1Cl
InChIKey: DAFUONAVRQGMOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.1, ALogP 7.82, HBA 4, HBD 1, PSA 51.85, QED 0.27
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(Cl)ccc1Cl
InChIKey: SYHZPKNXHWXRFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 486.23, ALogP 6.65, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cc2c(c1)CCCC2
InChIKey: USOYXZSGLUUHML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 548.3, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cc2c(c1)CCCC2
InChIKey: RGVXRJTZMMLVNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.43, ALogP 6.22, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: SYIJFCBTSQTYOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 508.24, ALogP 6.77, HBA 4, HBD 1, PSA 51.85, QED 0.31
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: QKUHMOGTXTVVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.37, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: HBHMIKJVZYVGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 536.29, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: IPHISVXLTQERTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.42, ALogP 6.21, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): CCc1ccc(CC)n1-c1c(C)c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: VMWZOMOQEMJIMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.32, ALogP 7.64, HBA 4, HBD 1, PSA 51.85, QED 0.26
Compound (SMILES): CCc1ccc(CC)n1-c1c(C)c(C(=O)NC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: IMUXNARHYOHMGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 473.45, ALogP 6.47, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: VRWLAMGTOMOJCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: JIHHGCFQVZKHGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.79, ALogP 5.99, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(Cl)ccc1Cl
InChIKey: DVZJMJCHBXKHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 563.1, ALogP 7.82, HBA 4, HBD 1, PSA 51.85, QED 0.27
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(Cl)ccc1Cl
InChIKey: QLAQPJYGXQIMQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 486.23, ALogP 6.65, HBA 4, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: PHPXNMDZABDTFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 508.24, ALogP 6.77, HBA 4, HBD 1, PSA 51.85, QED 0.31
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: TZCLFKYOYFCIEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.37, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: MHEYMSXHCJXKMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 965.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 536.29, ALogP 7.39, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: SITDJJDXDVFCAP-IQMFZBJNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 4.52, HBA 7, HBD 0, PSA 72.45, QED 0.38
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: CYNMIJGMQQSUDT-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.62, ALogP 6.06, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: XCCNMOYXLAELDP-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.65, ALogP 6.45, HBA 0, HBD 0, PSA 7.76, QED 0.24
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(CCCCCc3c4c(C(C)C)cccc4cc[n+]3C)c12.[I-].[I-]
InChIKey: FSXJKPBKKXVEDR-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.68, ALogP 6.84, HBA 0, HBD 0, PSA 7.76, QED 0.21
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
InChIKey: WKAAVKFFODUYEE-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.69, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)cc3)c12.[I-].[I-]
InChIKey: VOBMYHJAIONKSU-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]-apamin from cloned SK2 channel expressed in human HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.69, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: OZVPGEANKQFCHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human CB1 receptor expressed in HEK cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.42, ALogP 6.21, HBA 4, HBD 1, PSA 51.85, QED 0.49
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: VVMLAJQXDPBDLN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 768.61, ALogP 7.87, HBA 6, HBD 2, PSA 100.28, QED 0.1
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)F)cc1.[I-].[I-]
InChIKey: KXHUUEQSTRCXID-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 668.59, ALogP 6.59, HBA 6, HBD 2, PSA 100.28, QED 0.13
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: YEXNOGBIMWFBGU-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 668.59, ALogP 6.59, HBA 6, HBD 2, PSA 100.28, QED 0.13
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: HVYMYKYKAXURIF-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 868.62, ALogP 9.14, HBA 6, HBD 2, PSA 100.28, QED 0.09
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: HPSWKJKCSHEFBZ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 950.73, ALogP 9.33, HBA 6, HBD 0, PSA 100.44, QED 0.08
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[I-].[I-]
InChIKey: TZNHCOYZDUFECH-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 850.71, ALogP 8.06, HBA 6, HBD 0, PSA 100.44, QED 0.1
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: NKVSSXUDBIIZNZ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 750.7, ALogP 6.79, HBA 6, HBD 0, PSA 100.44, QED 0.12
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: HQRVXAPSLBAZLV-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 850.71, ALogP 8.06, HBA 6, HBD 0, PSA 100.44, QED 0.1
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: JOZMNJWXGUJHOX-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 918.63, ALogP 9.61, HBA 6, HBD 2, PSA 100.28, QED 0.09
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: ZSAOIVUHACGREL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1018.64
Compound (SMILES): OCC[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)C(F)(F)F)cc1.[I-].[I-]
InChIKey: ZCZNYKNHXZVUPY-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 918.63, ALogP 9.61, HBA 6, HBD 2, PSA 100.28, QED 0.09
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].FC(F)(F)C(F)(F)c1oc(-c2ccc(C(c3ccc(-c4nc(-c5cc[n+](CCCl)cc5)c(C(F)(F)C(F)(F)F)o4)cc3)(C(F)(F)F)C(F)(F)F)cc2)nc1-c1cc[n+](CCCl)cc1
InChIKey: MWKWXYKIRANZIY-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 955.52, ALogP 12.1, HBA 4, HBD 0, PSA 59.82, QED 0.07
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].FC(F)(F)c1oc(-c2ccc(C(c3ccc(-c4nc(-c5cc[n+](CCCl)cc5)c(C(F)(F)F)o4)cc3)(C(F)(F)F)C(F)(F)F)cc2)nc1-c1cc[n+](CCCl)cc1
InChIKey: UBZCTAVEOMWSSD-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 855.51, ALogP 10.83, HBA 4, HBD 0, PSA 59.82, QED 0.08
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].FC(F)(F)C(F)(F)C(F)(F)c1oc(-c2ccc(C(c3ccc(-c4nc(-c5cc[n+](CCCl)cc5)c(C(F)(F)C(F)(F)C(F)(F)F)o4)cc3)(C(F)(F)F)C(F)(F)F)cc2)nc1-c1cc[n+](CCCl)cc1
InChIKey: AWOGTXSJUREXQS-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1055.54
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: PTSJCSRLVKCUEG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 900.72, ALogP 8.53, HBA 6, HBD 0, PSA 100.44, QED 0.1
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4nc(-c5cc[n+](CC(=O)N(C)C)cc5)c(C(F)(F)F)o4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: YKBVHMIKPINGEJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 674.6, ALogP 5.12, HBA 6, HBD 0, PSA 100.44, QED 0.17
Compound (SMILES): CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4nc(-c5cc[n+](CC(=O)N(C)C)cc5)c(C(F)(F)C(F)(F)F)o4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIKey: VRZPVFHJBOESDX-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human Choline kinase alpha using [methyl-14C]choline chloride as substrate after 30 mins by autoradiography
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 774.62, ALogP 6.39, HBA 6, HBD 0, PSA 100.44, QED 0.12
Compound (SMILES): NCc1c(N)nc(-c2cc(F)cc(F)c2)nc1-c1ccc(Cl)cc1Cl
InChIKey: OBQYWKZMJCPRLF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.21, ALogP 4.44, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1cccc(Cl)c1
InChIKey: UPKKGUNTBCHAHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 3.55, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccc(O)cc2)cc1
InChIKey: DQTYINWWUYSCPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.47, ALogP 4.22, HBA 5, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccccn2)C1c1cccc(Cl)c1
InChIKey: XEKDOGCUYYQMOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.75, ALogP 2.94, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccn3)C2c2cccc(Cl)c2)cc1
InChIKey: FSISZZUTXBKRHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 448.91, ALogP 4.56, HBA 5, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIKey: VCYCTDWTLLDWQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 413.47, ALogP 4.52, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: RVXOMPOZQSKCQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated single strand tansfer of viral DNA after 30 mins by PAGE
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 400.39, ALogP 4.38, HBA 5, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1
InChIKey: QMLSLGHJGNXMSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated 3' processing of viral DNA after 30 mins by PAGE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.4, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2=O
InChIKey: YOVGURDWRKRWGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy resorufin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DFYJCRFQTFRQQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.32, ALogP 5.83, HBA 3, HBD 1, PSA 43.84, QED 0.47
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2
InChIKey: SVXNNKHVIMXUBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy resorufin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.34, ALogP 5.34, HBA 3, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccccc1)C2=O
InChIKey: QOGSEZRHWWWULE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: JSBRNGDYGFBUPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1cccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)c1
InChIKey: SYMDFDAHENEOLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Non-competitive inhibition of DPP4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: CTVCNKIVQXSUSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: PDUFNCGWCMHSHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(Cl)cc1)C2=O
InChIKey: ZFPIDBLQXYWDHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.74, ALogP 5.64, HBA 3, HBD 1, PSA 59.22, QED 0.58
Compound (SMILES): O=CCN1C(=O)C(NC(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CUQNVYMFAAYWPC-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 546.58, ALogP 4.57, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1
InChIKey: WYCYURIJZZMTFQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.57, ALogP 4.17, HBA 6, HBD 2, PSA 117.17, QED 0.48
Compound (SMILES): O=CCN1C(=O)C(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NMOCQGUONCFYJQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 546.58, ALogP 4.57, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)c1
InChIKey: OKXXBIGWXMUIAG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.57, ALogP 4.17, HBA 6, HBD 2, PSA 117.17, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)c1
InChIKey: CCOCUCAVKVTDEL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.49, ALogP 2.78, HBA 5, HBD 2, PSA 107.94, QED 0.56
Compound (SMILES): O=CCN1C(=O)C(NC(=O)/C=C/c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KOPBQJORRCABMU-BMRADRMJSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 473.53, ALogP 4.38, HBA 4, HBD 1, PSA 78.84, QED 0.33
Compound (SMILES): O=CCN1C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UWJMFTPCNPMJGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 483.55, ALogP 3.53, HBA 5, HBD 1, PSA 95.91, QED 0.42
Compound (SMILES): O=CCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: IEKNTNOHINPGHW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 427.46, ALogP 3.32, HBA 5, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2N(CCO)C1=O)OCc1ccccc1
InChIKey: ZLTJPOXBSZYJED-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 3.12, HBA 5, HBD 2, PSA 91.23, QED 0.63
Compound (SMILES): O=CCCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NNTBEZJQQFBLKP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 3.71, HBA 5, HBD 1, PSA 88.07, QED 0.57
Compound (SMILES): O=CCN1C(=O)C(NC(=O)OCc2ccccc2)N=Cc2ccccc21
InChIKey: KZJIHWCCXWOOFE-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of histidine-tagged human SENP1 catalytic domain preincubated for 10 mins by SUMO-CHOP-PLA2 reporter fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 1.9, HBA 5, HBD 1, PSA 88.07, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1
InChIKey: FZDUOAZRUHOKLU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1
InChIKey: ZZWKLNCVLKMDID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1Oc1ccc(C(F)(F)F)cc1CC2)c1ccc(C(=O)O)cc1
InChIKey: HJIUSIWRPBXBTB-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1
InChIKey: KJOLQGVJRKMIIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.44, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: KKFVXYUOPIUDQJ-DAGKTANXSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1121.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XGAHMXUNNQXCDP-FKPQOHGQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1135.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JWBJPCHUVLJCCN-FKPQOHGQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1134.34
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: COXJYQVGFIZLEB-DAGKTANXSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1121.34
Compound (SMILES): CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QDZYRKOMVPVGRZ-RMUDQKOUSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1033.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: CEZDDPWEDKLIFG-MJYSROSSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1047.26
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCCCCCCCCCCCCCCCC
InChIKey: OQNDQBAOJAXLIX-ZCVAGJAPSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of LPS-induced TLR4 activation in thioglycollate-elicited mouse peritoneal macrophages assessed as inhibition of IL-6 production after 18 hrs by ELISA
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1107.36
Compound (SMILES): Cc1ccc([C@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-XMMPIXPASA-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 pretreated for 10 mins measured after 3 hrs by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc([C@@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-DEOSSOPVSA-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 pretreated for 10 mins measured after 3 hrs by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CNC(=S)Nc1ccccc1
InChIKey: IGEQFPWPMCIYDF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.25, ALogP 1.6, HBA 1, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccccc2)cc1
InChIKey: NZPBFKQKPZEPED-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.35, ALogP 3.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: XYAKDKSYCSTBMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.76, ALogP 4.15, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): S=C(Nc1ccccc1)NC1CCCCC1
InChIKey: PASBFQMDQRGJBH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.37, ALogP 3.31, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccccc1
InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.35, ALogP 3.17, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CC(C)N(C(=S)Nc1ccccc1)C(C)C
InChIKey: ROCDAFMDZLDGDA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.38, ALogP 3.5, HBA 1, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIKey: FKVLYYNFSQERBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.28, ALogP 5.12, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(C#N)cc1)C2=O
InChIKey: VPGYQTGJKYIUMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.3, ALogP 4.85, HBA 4, HBD 1, PSA 83.01, QED 0.65