lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccccc3)cc2)cnn1C)c1ccccc1
InChIKey: GMRXJBDWQJHRKY-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 6.06, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccccc2)cnn1C)c1ccccc1Cl
InChIKey: SVHXRVCXCDHNAL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.83, ALogP 5.05, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(F)cc2)cnn1C)c1ccccc1Cl
InChIKey: GHHHFOOMBYUUEO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.81, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIKey: SSMIBGPOHRVNGJ-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.81, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@H](OC(=O)Nc1c(-c2ccccc2F)cnn1C)c1ccccc1Cl
InChIKey: SSMIBGPOHRVNGJ-LBPRGKRZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.82, ALogP 5.19, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(CC(=O)O)cc2)cnn1C)c1ccccc1
InChIKey: OSXHOBWJSTUHNO-CQSZACIVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 93.45, QED 0.67
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)cnn1C)c1ccccc1
InChIKey: FXNTUWDUBMRIKX-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.51, ALogP 5.69, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CCOC(=O)C1(c2ccc(-c3ccc(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CC1
InChIKey: BKOZVMQVDMNHQR-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.61, ALogP 6.66, HBA 6, HBD 1, PSA 82.45, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1
InChIKey: FSRBEBAWESSVKK-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.55, ALogP 6.18, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccccc1F
InChIKey: XJEDKOIWEUDNBI-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.54, ALogP 6.32, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1
InChIKey: KADNHYHIFGASJE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incubated for 30 mins prior to LPA-challenge measured over 100 secs by FLIPR assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.54, ALogP 6.32, HBA 5, HBD 2, PSA 93.45, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3ccc4c(c3)OCc3ccccc3C4=O)c2)s1
InChIKey: AFBVPUMEPISRLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.52, ALogP 6.18, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1cccc(N2CCOCC2)c1
InChIKey: AGAZFSMSVKSTQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.57, ALogP 5.64, HBA 6, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1
InChIKey: AIUWZSIDJGJGRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.52, ALogP 5.94, HBA 3, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1
InChIKey: CIUXMXZWPSKTPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.55, ALogP 6.33, HBA 3, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): O=C1c2ccccc2CCc2cc(Nc3cccc(NC(=O)C4CC4)c3)ccc21
InChIKey: NTEDXDBQYGGESR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.46, ALogP 5.11, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccco1
InChIKey: OIJCVQRTJNSKGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.46, ALogP 5.61, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccoc1
InChIKey: OVRCQWCVSWDVMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.46, ALogP 5.61, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccccc2C3=O)ccc1F)c1ccoc1
InChIKey: YLGWYHSYMODPPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.45, ALogP 5.74, HBA 4, HBD 2, PSA 71.34, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1cccs1
InChIKey: KVTQCVZCQXCJQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.53, ALogP 6.07, HBA 4, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccsc1
InChIKey: PFLXGHCJFTUKDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.53, ALogP 6.07, HBA 4, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F
InChIKey: GKLJFRNSTDEUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.47, ALogP 5.66, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F
InChIKey: KPCHFUJBVDJRMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.5, ALogP 6.05, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): O=C1CCCCc2cc(Nc3cccc(NC(=O)C4CC4)c3)ccc21
InChIKey: USFLRLJYAOMJGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.69, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1ccco1
InChIKey: QYBWSANVFULQGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.41, ALogP 5.18, HBA 4, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccoc1
InChIKey: OUSCRQHOQLAULW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.4, ALogP 5.32, HBA 4, HBD 2, PSA 71.34, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1)c1ccsc1
InChIKey: PFIKPHFVHAZFKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.48, ALogP 5.65, HBA 4, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)CCCCC2=O
InChIKey: WDOREPATTRNHQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.51, ALogP 5.96, HBA 4, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccsc1
InChIKey: IORNNUKBDFQQEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.47, ALogP 5.79, HBA 4, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)CCCCC2=O
InChIKey: SHTDCCVQAQBELX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.5, ALogP 6.1, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1ccoc1
InChIKey: YTVRENPFDWZOJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.43, ALogP 5.4, HBA 5, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1)c1ccsc1
InChIKey: CXZTZZVPHHWQJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.5, ALogP 5.87, HBA 5, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)cc1NC(=O)c1ccsc1
InChIKey: ZQYQFLHMRJMBSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.52, ALogP 6.18, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccccc2C3=O)ccc1F)c1ccsc1
InChIKey: PCUFFZVTCCWYNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.49, ALogP 6.01, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIKey: UWDZGAXLNRHTBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.51, ALogP 6.31, HBA 5, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Nc2ccc3c(c2)CCCCC3=O)c1
InChIKey: DOPKQLKNNFLSNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.45, ALogP 5.59, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc3c(c2)CCCCC3=O)c1
InChIKey: IIHGVBVBYLABHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.42, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2cccc(Nc3ccc4c(c3)CCCCC4=O)c2)c1
InChIKey: OXKKINUJTYUYIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.56, ALogP 6.89, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1ccc2c(c1)CCCCC2=O
InChIKey: UNNSFDSCOGSJDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.59, ALogP 7.2, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c1
InChIKey: GIGYFFWBMCZBEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.47, ALogP 5.81, HBA 4, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3ccc4c(c3)CCc3ccccc3C4=O)c2)c1
InChIKey: QXFWEJNNZUUEDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.52, ALogP 6.32, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(Nc3ccc4c(c3)CCc3ccccc3C4=O)c2)c1
InChIKey: GNQSEOWOIQTSSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.52, ALogP 6.02, HBA 4, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1cccc(F)c1
InChIKey: OAQUVHHCVYGHRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.49, ALogP 6.15, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1ccc(F)cc1
InChIKey: DQSIYLDRTCPTPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.49, ALogP 6.15, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1)c1cccc(C(F)(F)F)c1
InChIKey: WRVSFFAPERJGGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.49, ALogP 7.03, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: USJQHUUYFSKYSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 517.63, ALogP 6.16, HBA 5, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1Nc1ccc2c(c1)CCCCC2=O
InChIKey: BEUWXOMBENPREJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.59, ALogP 7.2, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Nc3ccc4c(c3)CCCCC4=O)ccc2F)cc1
InChIKey: HWYSYZLDBKHUKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.55, ALogP 7.03, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3ccc4c(c3)CCCCC4=O)c2)c1
InChIKey: NJVCSUKTUKNZAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.48, ALogP 5.9, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2ccc3c(c2)CCCCC3=O)c1
InChIKey: NGOSCVYCFNTCJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.48, ALogP 5.6, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(Nc3ccc4c(c3)CCCCC4=O)c2)c1
InChIKey: RVYAJHLIZDWNSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.48, ALogP 5.6, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Nc3ccc4c(c3)CCCCC4=O)c2)cc1
InChIKey: RFHOLNCVVDMHFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.48, ALogP 5.6, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: PJGAJJXOHFAPKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.37, ALogP -0.08, HBA 7, HBD 2, PSA 137.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: QRZINRLKWFDVJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.41, ALogP -1.22, HBA 7, HBD 3, PSA 171.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccccc2Cl)ccc1=O
InChIKey: PMWUNOUYGKVOCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: HKLAZZGHXOBEGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: LWJSKBAKYBBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.39, ALogP -1.09, HBA 9, HBD 2, PSA 188.54, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: WYAGXSPFPUDAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.44, ALogP -1.19, HBA 7, HBD 3, PSA 157.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NNC(=O)c2ccco2)ccc1=O
InChIKey: GHKIBXCILCIHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 340.32, ALogP -1.45, HBA 7, HBD 3, PSA 153.5, QED 0.58
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)C(C)(C)C1
InChIKey: UEWDXVXIAYQDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.45, ALogP -0.32, HBA 10, HBD 2, PSA 162.45, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1=O
InChIKey: OTCKHYLWSHPIMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.44, ALogP 1.24, HBA 7, HBD 1, PSA 117.05, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccc(=O)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1
InChIKey: BEWVRRPBYFCICQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.47, ALogP 1.55, HBA 7, HBD 1, PSA 117.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)ccc1=O
InChIKey: MKQVOVIOPCZDPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.88, ALogP 1.9, HBA 7, HBD 1, PSA 117.05, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: QCDYVPJGOGJLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.39, ALogP 0.75, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)ccc1=O
InChIKey: XCXDQRTXFPUSSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 341.78, ALogP 0.79, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O
InChIKey: LRXCGFYOSHVODE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.77, ALogP 0.7, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: XBSWVSBTGPVAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.33, ALogP 0.04, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): CNc1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIKey: KJNJGCMAUSYHPD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 243.24, ALogP 3.07, HBA 4, HBD 1, PSA 50.95, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIKey: WBXZKBMJOVTHPJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.27, ALogP 3.09, HBA 4, HBD 0, PSA 42.16, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc3ccc(F)nc3o2)cn1
InChIKey: LPDLINUDQQYBEF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 244.23, ALogP 2.47, HBA 5, HBD 1, PSA 63.84, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(F)nc3o2)cn1
InChIKey: POVJSNJERXIMBX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 258.26, ALogP 2.49, HBA 5, HBD 0, PSA 55.05, QED 0.66
Compound (SMILES): Fc1ccc2nc(-c3ccc4[nH]ccc4c3)oc2n1
InChIKey: OPIQIKGQYWXXTD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 253.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.71, QED 0.53
Compound (SMILES): Cn1ccc2cc(-c3nc4ccc(F)nc4o3)ccc21
InChIKey: OKVULDCXODWSFZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.26, ALogP 3.52, HBA 4, HBD 0, PSA 43.85, QED 0.5
Compound (SMILES): Fc1ccc2nc(-c3cnc4[nH]ccc4c3)oc2n1
InChIKey: QOYCEXUUGUZATQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 254.22, ALogP 2.91, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cn1ccc2cc(-c3nc4ccc(F)nc4o3)cnc21
InChIKey: WYQHKOHCTMNFAU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 268.25, ALogP 2.92, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CN1CCc2cc(-c3nc4ccc(F)nc4o3)cnc21
InChIKey: VVCNAGLACGQSLH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 270.27, ALogP 2.42, HBA 5, HBD 0, PSA 55.05, QED 0.64
Compound (SMILES): Cn1ncc2cc(-c3nc4ccc(F)nc4o3)cnc21
InChIKey: FTXJKQAXQCMHKY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.24, ALogP 2.31, HBA 6, HBD 0, PSA 69.63, QED 0.5
Compound (SMILES): Fc1ccc2nc(-c3ccc4ncsc4c3)oc2n1
InChIKey: RVAIRAYWJVVUBP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 271.28, ALogP 3.64, HBA 5, HBD 0, PSA 51.81, QED 0.5
Compound (SMILES): Fc1ccc2nc(-c3ccc4cc[nH]c4c3)oc2n1
InChIKey: ALXDDSYJFBZAFX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 253.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.71, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3nc4ccc(F)nc4o3)ccc21
InChIKey: SSBNWYWLOAHQKX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 268.25, ALogP 2.92, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): Cn1ccc2cc(-c3nc4ccc(F)nc4o3)ncc21
InChIKey: WMYQRIRDPGMTSM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.25, ALogP 2.92, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): Cn1cnc2cc(-c3nc4ccc(F)nc4o3)ccc21
InChIKey: GPULSPBSBFOGAR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.25, ALogP 2.92, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): [3H]C([3H])([3H])N(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIKey: WBXZKBMJOVTHPJ-RLXJOQACSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation counting
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 257.27, ALogP 3.09, HBA 4, HBD 0, PSA 42.16, QED 0.66
Compound (SMILES): [3H]C([3H])([3H])n1ccc2cc(-c3nc4ccc(F)nc4o3)ccc21
InChIKey: OKVULDCXODWSFZ-RLXJOQACSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation counting
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 267.26, ALogP 3.52, HBA 4, HBD 0, PSA 43.85, QED 0.5
Compound (SMILES): [3H]C([3H])([3H])n1ccc2cc(-c3nc4ccc(F)nc4o3)cnc21
InChIKey: WYQHKOHCTMNFAU-RLXJOQACSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]DMAB from amyloid beta plaque in cortex homogenate isolated from Alzheimer disease patient after 90 mins by scintillation counting
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 268.25, ALogP 2.92, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIKey: SETSXKGVAMQUJO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta plaque
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 244.22, ALogP 3.04, HBA 4, HBD 0, PSA 48.15, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: LSFSILMVQQMGRP-OPRSCSRJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer chromatography
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.49, ALogP 5.41, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: OAOBRZGVCADFIY-PJKONWPJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer chromatography
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.46, ALogP 5.37, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CCCN(CC[C@]1(O)CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SBGUFZDXDXYRRU-MOMDTQCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 3549 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.72, ALogP 4.94, HBA 6, HBD 3, PSA 91.48, QED 0.4
Compound (SMILES): CCCN(CC[C@H]1C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IHQPPKAEMPWTTE-TZYHBYERSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.66, ALogP 5.05, HBA 5, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): CCCN(CC[C@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: IHQPPKAEMPWTTE-NMNUPHIUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 462.66, ALogP 5.05, HBA 5, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BCQCSXDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCCN(CC[C@]1(O)CC[C@@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SBGUFZDXDXYRRU-NDIVSWGXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 506.72, ALogP 4.94, HBA 6, HBD 3, PSA 91.48, QED 0.4
Compound (SMILES): CCN1CCC(c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FVXFEJBGHYVGML-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.61, ALogP 5.46, HBA 6, HBD 3, PSA 112.39, QED 0.42
Compound (SMILES): CCN1CCC(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: NCPGPVUTWKUPPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.64, ALogP 5.54, HBA 6, HBD 3, PSA 112.39, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: YBJQFWOWWBZCJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.6, ALogP 4.01, HBA 7, HBD 3, PSA 115.63, QED 0.48
Compound (SMILES): Cc1ccnc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: PEJCGJUJBCLDFV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nc1
InChIKey: QKFZNOQWHCBRSM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.45, ALogP 4.57, HBA 5, HBD 3, PSA 109.15, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc(OC4CCNCC4)ccn3)cc2)no1
InChIKey: PSABAQPTDYJLPZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccnc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)CC1
InChIKey: BAEPKCSJXVFDDR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCNCC4)cn3)cc2)no1
InChIKey: LIFJGDQDPHYFQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 478.55, ALogP 4.39, HBA 7, HBD 4, PSA 130.41, QED 0.41
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: FGOGRVVUAJAJDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.63, ALogP 5.52, HBA 7, HBD 3, PSA 121.62, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
InChIKey: DVPCNIKFABUUTG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.58, ALogP 5.67, HBA 7, HBD 3, PSA 121.62, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C(C)(C)C)CC4)cn3)cc2)no1
InChIKey: ULCJFJXVIGNWMX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.66, ALogP 5.91, HBA 7, HBD 3, PSA 121.62, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(C5CC5)CC4)cn3)cc2)no1
InChIKey: BHXZFEQWQQPISU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.62, ALogP 5.27, HBA 7, HBD 3, PSA 121.62, QED 0.39
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2n1[11CH3]
InChIKey: OSFITLUTZVXDRB-JVVVGQRLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to heparin induced human Tau 441 at 50 pM to 500 nM after 30 mins
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 383.4, ALogP 3.53, HBA 5, HBD 0, PSA 63, QED 0.63
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: VRGQDXWIDOZWDV-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.58, ALogP 2.31, HBA 5, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: CLPJEHNKARSBTP-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.61, ALogP 2.24, HBA 5, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: VAOHHSLXZULZFJ-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.51, ALogP 1.02, HBA 5, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: LGNAHQIURFVUDM-SANMLTNESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.64, ALogP 3.46, HBA 5, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: VQWFJUATTRKDRO-IBGZPJMESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 459.59, ALogP 2.4, HBA 6, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): C=CC(=O)NCCC1C[C@@H](C(=O)N2CCN(c3cccc(C)n3)CC2)N(C(=O)OC(C)(C)C)C1
InChIKey: QMMVDAFEIIPQDV-ANYOKISRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.6, ALogP 2.36, HBA 6, HBD 1, PSA 95.08, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1
InChIKey: CMRDQXMTLBLUKL-LBPRGKRZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.39, ALogP 1.78, HBA 4, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IRZSVJCLKRWGDA-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.58, ALogP 3.52, HBA 6, HBD 2, PSA 103.87, QED 0.33