lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-40 production by electrochemiluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIKey: SNVYDNOGPYZQEV-KUHUBIRLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 377.4, ALogP 0.66, HBA 5, HBD 5, PSA 124.68, QED 0.23
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)N=N[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GGADBISSQDIRRU-IZIANHKDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I-Tyr3]octreotide from sst2 receptor expressed in rat AR4-2J cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1699.94
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CBCQZAJTAULLHT-KXKDAMCZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I-Tyr3]octreotide from sst2 receptor expressed in rat AR4-2J cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1623.88
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)/N=N/c2ccc(cc2O)[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JXRSVKSKYWCLNP-HEHHBTOMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I-Tyr3]octreotide from sst2 receptor expressed in rat AR4-2J cells
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1755.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: HPNRHPKXQZSDFX-OAQDCNSJSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]ANP from NPR-A expressed in HeLa cells after 3 hrs by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3464.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CO)C(C)C)Cc2ccc(O)c(c2)/N=N/c2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: FJXFDRXKVFPNJQ-PXRZBGDVSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]ANP from NPR-A expressed in HeLa cells after 3 hrs by gamma counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3596.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)/N=N/c2nc[nH]c2C[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UHJMCUDWJGLROX-RROSKKRPSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]ANP from NPR-A expressed in HeLa cells after 3 hrs by gamma counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 3534.1
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO
InChIKey: KVKLXABZRCXDMI-PVAVHDDUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.52, ALogP 1.18, HBA 7, HBD 7, PSA 178.12, QED 0.13
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: VXVBTUBOZYIIEH-PMACEKPBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 501.54, ALogP 1.37, HBA 7, HBD 7, PSA 178.12, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO
InChIKey: LRIKAEHABZOQSH-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 485.56, ALogP 0.88, HBA 8, HBD 7, PSA 178.12, QED 0.12
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XZPIIJXCYNOBMA-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.52, ALogP 2.12, HBA 7, HBD 3, PSA 132.06, QED 0.25
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: GFYLLPDGCARQEH-OALUTQOASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.55, ALogP 2.51, HBA 7, HBD 3, PSA 132.06, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)C(=O)OC
InChIKey: WAWJZHPZSGPTKA-NEWSRXKRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.55, ALogP 2.51, HBA 7, HBD 3, PSA 132.06, QED 0.23
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ODOZFKIBILYLMP-VXKWHMMOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.56, ALogP 2.71, HBA 7, HBD 3, PSA 132.06, QED 0.22
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: VLSUXYQNVMNZRF-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.59, ALogP 2.22, HBA 8, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): O=C(O)CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: MPHIJPXCDOWRGP-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.39, ALogP 0.92, HBA 5, HBD 5, PSA 154.06, QED 0.36
Compound (SMILES): C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: ZDVYUEGBSZKGTJ-JSGCOSHPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.41, ALogP 1.31, HBA 5, HBD 5, PSA 154.06, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: QWIAVHURNSGPKP-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.94, HBA 5, HBD 5, PSA 154.06, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: GWFLQBWKXZMUCB-IRXDYDNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.49, ALogP 2.33, HBA 5, HBD 5, PSA 154.06, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: WLKPBQNNCGHZSN-PVAVHDDUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.49, ALogP 2.33, HBA 5, HBD 5, PSA 154.06, QED 0.3
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZERIOINEUSLGAR-PMACEKPBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.51, ALogP 2.53, HBA 5, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: SLPZWSUYCSSQCH-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.53, ALogP 2.04, HBA 6, HBD 5, PSA 154.06, QED 0.27
Compound (SMILES): O=C(CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)NO
InChIKey: LRPUJYYQKIHEDR-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.42, ALogP -0.24, HBA 7, HBD 7, PSA 178.12, QED 0.15
Compound (SMILES): C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO
InChIKey: ZTNNRXFRYLKQJB-JSGCOSHPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.44, ALogP 0.15, HBA 7, HBD 7, PSA 178.12, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO
InChIKey: AADOPWJZQGADEV-IRXDYDNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.52, ALogP 1.18, HBA 7, HBD 7, PSA 178.12, QED 0.13
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: BRHUTKWCZVNDDX-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.5, ALogP 3.12, HBA 5, HBD 3, PSA 105.76, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)NCCc1ccccc1
InChIKey: IMNHGEDOARICPT-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.53, ALogP 3.17, HBA 5, HBD 3, PSA 105.76, QED 0.35
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)NC(C)(C)C
InChIKey: WFCULOGZTZVHRD-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.48, ALogP 2.72, HBA 5, HBD 3, PSA 105.76, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: CIFXHVPPAHZMEH-IBGZPJMESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.49, ALogP 2.46, HBA 5, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): O=C(NCCc1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: XJGZFIQZJZRGNF-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 2.5, HBA 5, HBD 5, PSA 128.79, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO
InChIKey: NXRZAKWERXJAJY-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.47, ALogP 2.05, HBA 5, HBD 5, PSA 128.79, QED 0.25
Compound (SMILES): COC(=O)CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIKey: JWJXWBFBIAASNM-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.44, ALogP 1.1, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): COC(=O)[C@H](C)NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIKey: GHMNXDHVLFNFEX-HOCLYGCPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN after 10 mins at room temperature by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.47, ALogP 1.49, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3)ccc1-n1cnc(C)c1
InChIKey: HBALLDTXWZASRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 2.26, HBA 7, HBD 1, PSA 69.79, QED 0.8
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SHMRTJSDPKVTCQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.5, ALogP 4.56, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: JMVURCVWINMKHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.53, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): CCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: VWZCQVJRXQXWOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.56, ALogP 5.34, HBA 7, HBD 0, PSA 61, QED 0.37
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccc(F)cc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: HHFHIXGKIMTFOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 16374 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.54, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccccc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: UDACOHRHLSYOJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.43
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LXKILWRYAZZTJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.48, ALogP 4, HBA 7, HBD 0, PSA 61, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2c(F)cc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: OCAMZWJBGSALAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: VZKJTPSJNUXRPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.39
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: FYZJHRCTIXBLSV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.47, ALogP 4.14, HBA 7, HBD 0, PSA 61, QED 0.47
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CYCWEQCEIIQZGI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.38, ALogP 5.16, HBA 7, HBD 0, PSA 61, QED 0.4
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: PHOWVDRDCYKDMY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.5, ALogP 3.73, HBA 8, HBD 0, PSA 84.79, QED 0.48
Compound (SMILES): COc1ccc(CN2CCCn3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc32)cc1
InChIKey: LMFRRXSPCPRHFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.51, ALogP 3.87, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3CCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KKTAJILEAWFNEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 4.04, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCCCCN1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: ADXDHTWGGBEMJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.5, ALogP 3.85, HBA 7, HBD 0, PSA 61, QED 0.58
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFQYZHJMQICZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 19316 nM (pChEMBL 4.710000038146973)
Descriptors: MW 432.46, ALogP 3.64, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RNMKYAMNISOSLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.49, ALogP 3.57, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WWWLJBQIXHMFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.51, ALogP 4.13, HBA 7, HBD 0, PSA 78.07, QED 0.45
Compound (SMILES): CCCCC(=O)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: CWNUZZBXMMTDFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.48, ALogP 3.37, HBA 7, HBD 0, PSA 78.07, QED 0.64
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)N2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SSOGBCVFEYZWTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.48, ALogP 2.11, HBA 8, HBD 0, PSA 90.54, QED 0.64
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: MYZCNYMIHRONHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.51, ALogP 3.19, HBA 8, HBD 0, PSA 95.14, QED 0.45
Compound (SMILES): COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YYENUAICFAPOED-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: USMKZQPFIJAGMP-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.51, ALogP 5.36, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): COc1cc(-c2onc3c2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DMWMYUNGVIOIAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.47, ALogP 4.94, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): COc1cc(-c2onc3c2CCCN3Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: MBDLUTZDIUTHTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.46, ALogP 5.08, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YAEXPFSGRWAFJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YAEXPFSGRWAFJA-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): CC[C@@H](c1ccc(F)cc1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: QWPULDXXTPBEIB-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 446.53, ALogP 5.89, HBA 6, HBD 0, PSA 56.32, QED 0.37
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: GLKAXSLKWWKSEJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.49, ALogP 5.64, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: AWGWDQYTPLJONY-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 468.48, ALogP 5.78, HBA 6, HBD 0, PSA 56.32, QED 0.35
Compound (SMILES): COc1cc(-c2n[nH]c3c2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WQCGJXHVPJUJEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.52, ALogP 5.23, HBA 5, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): CCC(c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): CC[C@@H](c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): CC[C@H](c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): Cn1cc(-c2cnn3c(Nc4ccc5c(c4)OCO5)cc(C4CCCNC4)nc23)cn1
InChIKey: PPMFUHXFESJWRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.47, ALogP 3.07, HBA 9, HBD 2, PSA 90.53, QED 0.53
Compound (SMILES): Cc1nc2cc(Nc3cc(C4CCCNC4)nc4c(-c5cnn(C)c5)cnn34)ccc2s1
InChIKey: DKEBBLIFLXAXCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.57, ALogP 4.26, HBA 9, HBD 2, PSA 84.96, QED 0.43