lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1
InChIKey: MPPJMMCYRBGWRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 484.43, ALogP 6.76, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCOCC1
InChIKey: JUDPIHRJPJUBCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 486.4, ALogP 5.6, HBA 5, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): COCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: ZOEVPGZKQFUFNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.33, ALogP 4.82, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): CCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: AAAPQZDYNWUVQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 460.36, ALogP 5.21, HBA 5, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: WITLAKUTNJGTNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 432.31, ALogP 5.42, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): CC(C)OC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DKQOAOQZQUBSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 460.36, ALogP 6.19, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): CCNC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: LOEKJIKYSAMXPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 445.35, ALogP 5.38, HBA 4, HBD 2, PSA 68.18, QED 0.57
Compound (SMILES): N#CC1(C(=O)NC2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: HXCBWOVPCXIWGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 467.36, ALogP 5.48, HBA 5, HBD 1, PSA 79.94, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccon1
InChIKey: XYZIABOZRNHKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccno1
InChIKey: XELUVDAHPJBHOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1
InChIKey: DCBLGKIQORLRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 470.32, ALogP 4.87, HBA 7, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CS(=O)(=O)CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DWOBQZTWQMDPBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 494.4, ALogP 4.22, HBA 6, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): CC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: BAXLEFIQPNPUNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.39, ALogP 6.17, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: FIICBAHGDUKACY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.35, ALogP 5.68, HBA 4, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=C(/C=C(\O)C(=O)O)NCCCc1cccc(Oc2ccccc2)c1
InChIKey: NIHDGMAZBSNBSA-LGMDPLHJSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.36, ALogP 3.05, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C(/C=C(\O)C(=O)O)NCCCc1cccc(-c2ccccc2)c1
InChIKey: YDROAFIKLXSCDX-LGMDPLHJSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.36, ALogP 2.93, HBA 3, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)O)c2=O)c1
InChIKey: IEFKPWNGVIDYEA-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.4, ALogP 3.26, HBA 5, HBD 2, PSA 88.76, QED 0.68
Compound (SMILES): CCCCCCCCCCOc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: QHFZPXDAWCLNPO-CYVLTUHYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.44, ALogP 4.92, HBA 4, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: CXKWJJJVWDMSAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2cccc(F)c2)cc1
InChIKey: LEBLJISYPUWAJY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(I)cc2)cc1
InChIKey: KUWJZFVZZLSOHK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.3, ALogP 3.97, HBA 4, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIKey: BGRGANYQQMRQLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.43, ALogP 2.86, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: AHDPJKYOQXMDIX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.41, ALogP 3.07, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GPZUWAHQDYJABE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.49, ALogP 4.16, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COCOc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: STSMSPOAFPZOFC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.46, ALogP 3.35, HBA 6, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RMRUTHBBMQENKJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.4, ALogP 4.27, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1
InChIKey: HYFAMJWKJODANN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.21, ALogP 5.11, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cccc4C)[nH]c3c2)cc1C
InChIKey: JIODJQVJUKVVKX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.47, ALogP 5.72, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): COc1cc(C)c(-c2nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3[nH]2)c(C)c1
InChIKey: LVRBILNLPMFKOJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.49, ALogP 5.72, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: SNTCIFKVANLNAU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.5, ALogP 5.18, HBA 4, HBD 3, PSA 104.31, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: QMGIRPKEAZNXHA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.52, ALogP 5.21, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: RBWJYHBKWYHRJD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.53, ALogP 5.73, HBA 3, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LDGXQPOCIGRAMC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant His6-tagged DGAT1 expressed in insect Sf9 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.59, ALogP 6.41, HBA 3, HBD 3, PSA 95.08, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: BZUUUPJMATYANA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.57, ALogP 4.69, HBA 6, HBD 3, PSA 102.59, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: OZLZIPAXURDELS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.6, ALogP 4.83, HBA 6, HBD 3, PSA 102.59, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)Oc1ccccc1
InChIKey: COAWOLGBXJWLNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.58, ALogP 5.41, HBA 6, HBD 3, PSA 108.58, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Oc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: VQWQMCSERGTZMF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.6, ALogP 4.37, HBA 6, HBD 3, PSA 102.59, QED 0.34
Compound (SMILES): CCOC(=O)NCc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
InChIKey: HFXKSCMJQILIDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.55, ALogP 3.33, HBA 6, HBD 3, PSA 102.59, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: YADAQXVHBLKOIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.63, ALogP 4.51, HBA 6, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: MWOBEOJMSDHMFO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.64, ALogP 5.23, HBA 6, HBD 3, PSA 108.58, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: DBDOMJWNBDLGSW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 3, PSA 102.59, QED 0.29
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JHEAOACIBKNBHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.64, ALogP 4.47, HBA 7, HBD 3, PSA 117.81, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
InChIKey: JIJJAEDYERZRJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.66, ALogP 5.62, HBA 6, HBD 3, PSA 108.58, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)n[nH]3)cc2)CC1
InChIKey: UYKQCKLULNMAQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.61, ALogP 3.9, HBA 7, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: QSHCYUWYCJJVRK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.62, ALogP 4.63, HBA 7, HBD 3, PSA 121.47, QED 0.25
Compound (SMILES): O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1cccnc1
InChIKey: JOUDYLFKJIFHRC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.62, ALogP 3.86, HBA 8, HBD 3, PSA 130.7, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
InChIKey: RRLMXJYNEGEVPP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 529.6, ALogP 3.8, HBA 8, HBD 3, PSA 128.62, QED 0.31
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)[nH]n3)cc2)no1
InChIKey: JCKZGURUGPXEEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 544.61, ALogP 4.53, HBA 8, HBD 3, PSA 134.61, QED 0.25
Compound (SMILES): Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: AMJQDHGVBVICLP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.61, ALogP 3.76, HBA 9, HBD 3, PSA 143.84, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: WFYFFAMAONWHGA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.65, ALogP 3.56, HBA 6, HBD 3, PSA 110.43, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: HRNJXVNMZJIOTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.62, ALogP 4.1, HBA 8, HBD 3, PSA 111.3, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWIZDNILTWWLHJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.61, ALogP 3.49, HBA 9, HBD 3, PSA 124.19, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: YNZOLBKDNBDZEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.59, ALogP 3.39, HBA 10, HBD 3, PSA 137.33, QED 0.32
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: APKGZIMGNRKAIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 4, PSA 131.53, QED 0.24
Compound (SMILES): CCCN(CCC)c1ccc(C)c2nc(Oc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: HDFJUFIQPXJHHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.6, ALogP 6.43, HBA 6, HBD 0, PSA 53.05, QED 0.33
Compound (SMILES): CCCN(CCC)c1cccc2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: DZYSVTXZFWIZMG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.57, ALogP 6, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): CCCN(CCC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: ZUXROILSBNUMPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.6, ALogP 6.31, HBA 5, HBD 0, PSA 43.82, QED 0.37
Compound (SMILES): CCCN(CCC)c1ccc(CC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: MAPITVFZBHZWOS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.62, ALogP 6.56, HBA 5, HBD 0, PSA 43.82, QED 0.33
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(C)C)c3cc2C)c(OC)c1
InChIKey: LGWQIPUHAOTKDG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.49, ALogP 4.75, HBA 5, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UBNLUICXZOVIPA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.54, ALogP 5.53, HBA 5, HBD 0, PSA 43.82, QED 0.49
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(CC4CC4)CC4CC4)c3cc2C)c(OC)c1
InChIKey: NAHAYGAJVWKZIA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.62, ALogP 6.31, HBA 5, HBD 0, PSA 43.82, QED 0.35
Compound (SMILES): COCCN(C)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: UCJTYINPXLQRJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.54, ALogP 4.76, HBA 6, HBD 0, PSA 53.05, QED 0.49
Compound (SMILES): CCN(CCOC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: CAPIEHRVAQKUPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.57, ALogP 5.15, HBA 6, HBD 0, PSA 53.05, QED 0.44
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(CC4CCOCC4)CC4CC4)c3cc2C)c(OC)c1
InChIKey: ROQJFURODPHMET-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.67, ALogP 6.33, HBA 6, HBD 0, PSA 53.05, QED 0.32
Compound (SMILES): COCc1cc(OC)c(-c2nc3c(C)ccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(OC)c1
InChIKey: KRLIAVORQGBCRZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.64, ALogP 6.08, HBA 6, HBD 0, PSA 53.05, QED 0.36
Compound (SMILES): CCC(CC)Nc1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: MQKVXKNMQMKVQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 6.28, HBA 5, HBD 1, PSA 52.61, QED 0.44
Compound (SMILES): COCCNc1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: ZVZFTYYVWSBSKQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.51, ALogP 4.74, HBA 6, HBD 1, PSA 61.84, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)ccc12
InChIKey: JFHJTHQBLSHFIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.52, ALogP 5.22, HBA 5, HBD 0, PSA 43.82, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(F)cc12
InChIKey: LNUTZRGNLRCTNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.51, ALogP 5.36, HBA 5, HBD 0, PSA 43.82, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(Cl)cc12
InChIKey: JMUWCILRZHRUPS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.96, ALogP 5.87, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LHUGWXWDPVKZOS-DBXVSBKESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.61, ALogP 1.92, HBA 4, HBD 5, PSA 132.19, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
InChIKey: OEZSNGIQMOKVLE-OHCFRWENSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 using Ac-Lys(Ac)-AMC as substrate after 30 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.71, ALogP 1.91, HBA 6, HBD 4, PSA 124.57, QED 0.41
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCCO)N1
InChIKey: RGIKRHKHRAAZIO-CIUDSAMLSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 230.33, ALogP 0.7, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCCCO)N1
InChIKey: WJXHGPZGUGYUGT-GUBZILKMSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.36, ALogP 1.09, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): Cl.NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: BPNHGUOHVHHZMG-WQYNNSOESA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.32, ALogP 0.28, HBA 3, HBD 3, PSA 67.15, QED 0.47
Compound (SMILES): NCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: WRWZCIJUQQONIV-CIUDSAMLSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.35, ALogP 0.67, HBA 3, HBD 3, PSA 67.15, QED 0.48
Compound (SMILES): CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZBHNDARKCKTDLK-CIUDSAMLSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 214.33, ALogP 1.73, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: DKEKQYMRUAKZNR-GUBZILKMSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 228.36, ALogP 2.12, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): C#CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: MGFIEEWTLUFGHD-GUBZILKMSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 224.33, ALogP 1.35, HBA 2, HBD 2, PSA 41.13, QED 0.43
Compound (SMILES): C#CCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: HWFZBYFQQMRYQB-DCAQKATOSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.36, ALogP 1.74, HBA 2, HBD 2, PSA 41.13, QED 0.43
Compound (SMILES): C#CCCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: PLNYFRNFRRFPLV-SRVKXCTJSA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Displacement of [3H]-biotin from human BPL after 20 mins by scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 252.38, ALogP 2.13, HBA 2, HBD 2, PSA 41.13, QED 0.43
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: RDBGOPDIMUUTST-POWSXZFQSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Inhibition of CAMK2 using autocamtide-2 as substrate after 30 mins by PKLight assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 716.77, ALogP 1.65, HBA 13, HBD 8, PSA 238.15, QED 0.05
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)c(F)c2)cn1
InChIKey: IXQWDPOYUPQACG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation activity at muscarinic M1 receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.37, ALogP 3.43, HBA 5, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2
InChIKey: NAPZSTOOVHXHKA-UPDNOGQMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at mGlu5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.05, HBA 5, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)N1
InChIKey: UFSIAJGUBRRIFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 489.4, ALogP 0.76, HBA 11, HBD 2, PSA 192.48, QED 0.24
Compound (SMILES): CN(CCO[N+](=O)[O-])C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RFSACISSBFAKAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 47.58 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.37, ALogP 1.18, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: GBVUVWPIAISPTQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.45, ALogP 0.87, HBA 9, HBD 2, PSA 143.35, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: SOYSLGSCAATJQA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.47, ALogP 2.35, HBA 8, HBD 2, PSA 140.11, QED 0.34
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CO[N+](=O)[O-])CC2)C(=O)N1
InChIKey: SQFVCIISKZFYEN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.44, ALogP 1.96, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCC(CO[N+](=O)[O-])C2)C(=O)N1
InChIKey: BTTWODSMIQJXGA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.44, ALogP 1.96, HBA 8, HBD 2, PSA 140.11, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO)CCO)C(=O)N1
InChIKey: NVBXFVBQTBCCGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.4, ALogP 0.33, HBA 7, HBD 4, PSA 128.2, QED 0.47
Compound (SMILES): CN(CCO)C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: AXYQUZFSLFKHHC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.38, ALogP 0.96, HBA 6, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: JHWSWPBPMTVCRT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.46, ALogP 0.65, HBA 7, HBD 3, PSA 111.21, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO)CC2)C(=O)N1
InChIKey: RIMRTAIVLQRBJS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of p-aminophenylmercuric acetate stimulated human recombinant MMP-9 using (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate after 45 mins by fluorogenic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.47, ALogP 2.13, HBA 6, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cccnc4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: DLDQLFJKMNRZQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.63, ALogP 2.85, HBA 10, HBD 4, PSA 144.42, QED 0.24
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: YALRSSKMFGDNEE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 547.62, ALogP 2.76, HBA 11, HBD 4, PSA 157.56, QED 0.23
Compound (SMILES): Cc1nc(Nc2cc(-c3ccc(CNC(=O)OCc4ccccc4)cc3)n[nH]2)cc(N2CCNCC2)n1
InChIKey: ZNXFJCPQRCAINI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.59, ALogP 3.75, HBA 8, HBD 4, PSA 120.09, QED 0.29
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: DEJSKHRXZGOQHG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.4, ALogP 4.31, HBA 5, HBD 4, PSA 122.28, QED 0.42
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: OTHGCBQMJAZUIO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 405.39, ALogP 4.45, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3cccc4onc(N)c34)cc2)cc1
InChIKey: CLQXYPGRKPDTES-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 401.43, ALogP 4.61, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c12
InChIKey: DSGIFSYRDBJSLD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 421.84, ALogP 4.96, HBA 5, HBD 4, PSA 122.28, QED 0.37
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccccc4)c3)c12
InChIKey: UFPZESBZRBQJGP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.43, ALogP 3.98, HBA 5, HBD 4, PSA 122.28, QED 0.4
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)cc4)c3)c12
InChIKey: GUQUEFLOUDFDFG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(NC(=O)c3cccc4onc(N)c34)c2)cc1
InChIKey: GTZZCMNHEPBQEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.45, ALogP 4.29, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12
InChIKey: DCGHMEHENRBEDS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.87, ALogP 4.64, HBA 5, HBD 4, PSA 122.28, QED 0.36
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccccc4F)c3)c12
InChIKey: VJOVUJWFNANXGU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39
Compound (SMILES): Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: ZYZLQFUSJAKKPA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase by HTRF analysis in presence of 1 mM ATP
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 419.42, ALogP 4.12, HBA 5, HBD 4, PSA 122.28, QED 0.39