lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCNC[C@@H]4C)cc3)NC(=O)NC1=O)C2
InChIKey: QRJMASABBOESKY-RMOSNQSASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 516.56, ALogP 1.34, HBA 8, HBD 3, PSA 132.44, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4[C@H](C)CNC[C@@H]4C)cc3)NC(=O)NC1=O)C2
InChIKey: JISPOIZPNBJWKP-YPVFFKKOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 530.59, ALogP 1.73, HBA 8, HBD 3, PSA 132.44, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: BUHNLEMZUNHEGZ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 472.5, ALogP 1.8, HBA 5, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4N)cc3)NC(=O)NC1=O)C2
InChIKey: DTDBWBYWLBIJQQ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 456.46, ALogP 1.25, HBA 6, HBD 4, PSA 142.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(/N=C(\NC#N)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: JHQDPOJGNRKTCM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.52, ALogP 1.09, HBA 6, HBD 4, PSA 147.95, QED 0.12
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cnc(N4CCC5(CC4)NC(=O)NC5=O)nc3N)NC(=O)NC1=O)C2
InChIKey: NNNINAVNASMUPH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.54, ALogP -1.17, HBA 10, HBD 5, PSA 200.98, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2
InChIKey: PANZEYSWCBBJCM-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 543.54, ALogP -0.15, HBA 8, HBD 4, PSA 162.07, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: OFTHGWAFADRYEA-AVJYQCBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 513.51, ALogP 0.65, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@]43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-FTJBHMTQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@@]43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-CLJLJLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-DCWQJPKNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: RJETXMQQQFDNJK-SNSSHHSLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 544.61, ALogP 1.73, HBA 8, HBD 2, PSA 123.65, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O
InChIKey: FHQOELRDJQXJGC-YFBVDTCKSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 544.61, ALogP 1.1, HBA 7, HBD 3, PSA 126.81, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)CC2
InChIKey: YERYUZRAJFJVJM-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.4, ALogP 0.72, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: FZXIQDGQTINREM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.46, ALogP 5.39, HBA 2, HBD 1, PSA 31.92, QED 0.53
Compound (SMILES): COc1cccc(CN(Cc2cccc(OC)c2)c2ccc3nc[nH]c3c2)c1
InChIKey: HVYYOHKMUKCOOS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.46, ALogP 4.79, HBA 4, HBD 1, PSA 50.38, QED 0.51
Compound (SMILES): CSc1ccc(CN(Cc2ccccc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: FXQVCBPFDPNMIH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 359.5, ALogP 5.49, HBA 3, HBD 1, PSA 31.92, QED 0.46
Compound (SMILES): CSc1ccc(CN(Cc2ccc(C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: YDLXZKRNUMZZGW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.52, ALogP 5.8, HBA 3, HBD 1, PSA 31.92, QED 0.43
Compound (SMILES): COc1ccc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: QHZPJEXPSRYMHO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.52, ALogP 5.5, HBA 4, HBD 1, PSA 41.15, QED 0.42
Compound (SMILES): COc1cccc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)c1
InChIKey: GPSDSRNWDNFRLE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.52, ALogP 5.5, HBA 4, HBD 1, PSA 41.15, QED 0.42
Compound (SMILES): COc1cc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc(OC)c1
InChIKey: YCSHVGKLFMRYRX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.55, ALogP 5.51, HBA 5, HBD 1, PSA 50.38, QED 0.38
Compound (SMILES): COc1cc(F)c(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc1OC
InChIKey: JMXDDDQZGVUFAW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.54, ALogP 5.65, HBA 5, HBD 1, PSA 50.38, QED 0.36
Compound (SMILES): CSc1ccc(CN(Cc2ccc(N(C)C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: VHONMFGGVFEECM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.57, ALogP 5.56, HBA 4, HBD 1, PSA 35.16, QED 0.41
Compound (SMILES): COc1ccc(CN(Cc2ccc3ccccc3c2)c2ccc3nc[nH]c3c2)cc1
InChIKey: INBHAHHTJAWDPE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 393.49, ALogP 5.93, HBA 3, HBD 1, PSA 41.15, QED 0.39
Compound (SMILES): O=c1[nH]ccc2cc(-c3ccccc3)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIKey: UNLNOESEDGPPCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.47, ALogP 4.17, HBA 5, HBD 2, PSA 70.25, QED 0.54
Compound (SMILES): NCCCc1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: MKILIVUEQNFIIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.46, ALogP 2.39, HBA 6, HBD 3, PSA 96.27, QED 0.61
Compound (SMILES): CCN1CCN(c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIKey: UEWIEMDRYRSCHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.54, ALogP 2.65, HBA 7, HBD 2, PSA 76.73, QED 0.64
Compound (SMILES): NCCNc1cc2cc[nH]c(=O)c2c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OJRBUABMNYGRMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.34, ALogP 3.06, HBA 5, HBD 4, PSA 95.83, QED 0.56
Compound (SMILES): O=c1[nH]ccc2cc(-c3ccccc3Cl)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIKey: BMPOWIIBXCMAFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.91, ALogP 4.82, HBA 5, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=c1[nH]ccc2c(Br)cnc(Nc3ccc(N4CCOCC4)cc3)c12
InChIKey: RPHNFXPWVHRBQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.26, ALogP 3.27, HBA 5, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): Cn1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3c(=O)[nH]ccc23)cn1
InChIKey: GCENGWFOWKJVCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.46, ALogP 2.9, HBA 7, HBD 2, PSA 88.07, QED 0.55
Compound (SMILES): CC(=O)N1CCC(c2ccc(Nc3nc(-c4cnn(CC(C)C)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIKey: JQHIOBMPLJEDMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.6, ALogP 4.91, HBA 6, HBD 2, PSA 95.91, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)cc1
InChIKey: DFLDZVZJCUIPTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.42, ALogP 2.83, HBA 6, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): CN1CCC(c2ccc(Nc3nc(-c4cncnc4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIKey: ZNLVNACDDVREGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.5, ALogP 3.93, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): Cc1ccncc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: ZXALMPYTISRUAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.48, ALogP 3.87, HBA 6, HBD 2, PSA 83.14, QED 0.53
Compound (SMILES): O=c1[nH]ccc2cc(NCC(F)(F)F)nc(Nc3ccc(N4CCOCC4)cc3)c12
InChIKey: UUZYNIGCPVQAHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.41, ALogP 3.48, HBA 6, HBD 3, PSA 82.28, QED 0.59
Compound (SMILES): CNC(=O)C(C)(C)c1ccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)cc1
InChIKey: VKQSIFUHQVIUAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 3.15, HBA 6, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)cc3)n2)c1
InChIKey: ORBHGFHNKDKLIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.49, ALogP 4.63, HBA 6, HBD 2, PSA 89.13, QED 0.48
Compound (SMILES): COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CCC(C)=O)CC4)cc3)n2)c1
InChIKey: CGIKOISUWMDOMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.6, ALogP 4.9, HBA 7, HBD 2, PSA 100.21, QED 0.36
Compound (SMILES): Cc1csc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(OC4CCN(C)CC4)cc3)n2)n1
InChIKey: FSGBXOOOKITBSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.56, ALogP 4.57, HBA 7, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): Cc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@H](C)C4)c(C)c3)n2)cn1
InChIKey: QPVOMMBRCYTAFN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.52, ALogP 3.97, HBA 7, HBD 2, PSA 96.03, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)ccc1C1CCN(C2CC2)CC1
InChIKey: WQDVHTVYKVLXGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.56, ALogP 4.77, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): Cc1cn(-c2cccc(-c3cc4cc[nH]c(=O)c4c(Nc4ccc(N5CCOCC5)cc4)n3)n2)cn1
InChIKey: QCVSDONMEDXZTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.54, ALogP 4.06, HBA 8, HBD 2, PSA 100.96, QED 0.39
Compound (SMILES): CCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIKey: JRDKAIPAWULAOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.59, ALogP 3.31, HBA 8, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)c(C)c3)n2)n1
InChIKey: PSJBOAXOFQUTFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 2, PSA 102.02, QED 0.47
Compound (SMILES): Cc1cccc(Nc2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)c1S(N)(=O)=O
InChIKey: VCKNZRIZLKIEST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 506.59, ALogP 3.2, HBA 8, HBD 4, PSA 142.44, QED 0.31
Compound (SMILES): Cn1cc(Nc2nc(-c3cnc(N)nc3)cc3ccn(C)c(=O)c23)cn1
InChIKey: PJANUPJSBPEGHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 348.37, ALogP 1.45, HBA 9, HBD 2, PSA 116.54, QED 0.58
Compound (SMILES): CC1(c2cccc(/C=C/c3ccc(Cl)cc3)c2)CCSC(N)=N1
InChIKey: HNANTVXZSCPDJH-AATRIKPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.9, ALogP 5.18, HBA 3, HBD 1, PSA 38.38, QED 0.78
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: QMKHYSVSHRKRDE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.77, ALogP 4.42, HBA 5, HBD 2, PSA 80.37, QED 0.74
Compound (SMILES): CC1(c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1
InChIKey: CQDDFFKQHIFUIV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.91, ALogP 4.02, HBA 5, HBD 2, PSA 76.71, QED 0.81
Compound (SMILES): CC1(c2cccc(OCC(=O)Nc3cccc(O)c3)c2)CCSC(N)=N1
InChIKey: JWPVAHGVVQVNCV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.46, ALogP 3.08, HBA 6, HBD 3, PSA 96.94, QED 0.75
Compound (SMILES): CCOC(=O)/C=C/c1cccc(C2(C)CCSC(N)=N2)c1
InChIKey: MBZUHMJQLTXYDS-BQYQJAHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.42, ALogP 2.93, HBA 5, HBD 1, PSA 64.68, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Br)cc(C3(C)CCSC(N)=N3)c2)c(C)o1
InChIKey: MTQUNEVSXBMCID-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 422.35, ALogP 4.58, HBA 5, HBD 2, PSA 80.62, QED 0.76
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3cccs3)c2)CCSC(N)=N1
InChIKey: ILVSANQLNIXSKF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.36, ALogP 4.43, HBA 5, HBD 2, PSA 67.48, QED 0.79
Compound (SMILES): CC1(c2cccc(/C=C/C(=O)Nc3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: HEBGLNQNACCBPV-VMPITWQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.91, ALogP 4.05, HBA 5, HBD 2, PSA 80.37, QED 0.78
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1
InChIKey: BWOLBUZJJOBJKW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.41, ALogP 4.98, HBA 6, HBD 2, PSA 80.37, QED 0.58
Compound (SMILES): CC1(c2cccc(/C=C/c3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: BLLJTLUCMVMYGB-FNORWQNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 343.88, ALogP 4.57, HBA 4, HBD 1, PSA 51.27, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(C3(C)CCSC(N)=N3)c2)cc1O
InChIKey: BQIRXEYCAIXNTB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.49, ALogP 3.38, HBA 6, HBD 3, PSA 96.94, QED 0.73
Compound (SMILES): CC1(c2cccc(NCc3ccc(Cl)cc3)c2)CCSC(N)=N1
InChIKey: BXFOFZMIFLLOSW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 345.9, ALogP 4.62, HBA 4, HBD 2, PSA 50.41, QED 0.85
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3ccco3)c2)CCSC(N)=N1
InChIKey: FBNXVLRUPWHORJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.29, ALogP 3.96, HBA 5, HBD 2, PSA 80.62, QED 0.83
Compound (SMILES): CC1(c2ccc(F)c(NC(=O)c3ccc4ccccc4n3)c2)CCSC(N)=N1
InChIKey: FQAMTABCBYLSGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.48, ALogP 4.29, HBA 5, HBD 2, PSA 80.37, QED 0.69
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1
InChIKey: PBHKXIPITVBACJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.42, ALogP 5.04, HBA 5, HBD 2, PSA 80.37, QED 0.63
Compound (SMILES): CC1(c2cc(NC(=O)c3cc4cc(F)ccc4[nH]3)ccc2F)CCSC(N)=N1
InChIKey: GARAICGSKAAZGK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.45, ALogP 4.37, HBA 4, HBD 3, PSA 83.27, QED 0.61
Compound (SMILES): CC1(c2cccc(/C=C/C(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1
InChIKey: NFDMMLYHZFVISM-BJMVGYQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.92, ALogP 4.66, HBA 4, HBD 2, PSA 67.48, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(C3(C)CCSC(N)=N3)c2)cc1F
InChIKey: ZPOCPDWWKWBRFR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 3.82, HBA 5, HBD 2, PSA 76.71, QED 0.82
Compound (SMILES): CC1(c2cccc(OCCCc3ccccc3)c2)CCSC(N)=N1
InChIKey: YJLHAJGUJSJUTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.49, ALogP 4.37, HBA 4, HBD 1, PSA 47.61, QED 0.79
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3ccno3)c2)CCSC(N)=N1
InChIKey: YLCKZEZNPMEAHS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.28, ALogP 3.36, HBA 6, HBD 2, PSA 93.51, QED 0.83
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3ccccn3)c2)CCSC(N)=N1
InChIKey: VUGVQXNXILELRB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 405.32, ALogP 3.76, HBA 5, HBD 2, PSA 80.37, QED 0.82
Compound (SMILES): CC1(c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)CCSC(N)=N1
InChIKey: YBMZEZJMALJSSB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.45, ALogP 3.51, HBA 5, HBD 2, PSA 76.71, QED 0.84
Compound (SMILES): CCOC(=O)/C(F)=C/c1cccc(C2(C)CCSC(N)=N2)c1
InChIKey: BCVTXXHFYNJJLE-RAXLEYEMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.4, ALogP 3.23, HBA 5, HBD 1, PSA 64.68, QED 0.68
Compound (SMILES): CC1(c2cccc(OCCCc3ccc(Cl)cc3)c2)CCSC(N)=N1
InChIKey: BLMYKOOXEALXBP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.94, ALogP 5.02, HBA 4, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3ccc(Br)cc3)c2)CCSC(N)=N1
InChIKey: PHJFZRAUMOGOJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.23, ALogP 5.13, HBA 4, HBD 2, PSA 67.48, QED 0.64
Compound (SMILES): CC1(c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: AKLATASKTPLNJX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.87, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.87
Compound (SMILES): CC1(c2cc(Br)cc(NC(=O)c3cc4ccccc4s3)c2)CCSC(N)=N1
InChIKey: MBSQCWCFWIVZST-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 460.42, ALogP 5.58, HBA 5, HBD 2, PSA 67.48, QED 0.54
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1
InChIKey: GNNHKGDBVCAJCK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.87, ALogP 4.67, HBA 5, HBD 2, PSA 80.37, QED 0.74
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: TXVBSFLZVRYNQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.87, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.87
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)CCSC(N)=N1
InChIKey: ABBOKULWGCGPJC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.33, ALogP 4.91, HBA 4, HBD 2, PSA 67.48, QED 0.78
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(C#N)cc3)c2)CCSC(N)=N1
InChIKey: SVAXFFGAGUITKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.45, ALogP 3.48, HBA 5, HBD 2, PSA 91.27, QED 0.89
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CCSC(N)=N1
InChIKey: IWWGBVXANGOSBF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.43, ALogP 4.62, HBA 4, HBD 2, PSA 67.48, QED 0.8
Compound (SMILES): COCc1cc(NC(=O)c2ccc(C)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: VJEFMHFJVLHAHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.52, ALogP 4.06, HBA 5, HBD 2, PSA 76.71, QED 0.82
Compound (SMILES): COCc1cc(NC(=O)c2ccc(Br)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: QJDYGDJENJQNNN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.39, ALogP 4.51, HBA 5, HBD 2, PSA 76.71, QED 0.71
Compound (SMILES): COCc1cc(NC(=O)c2ccc(Cl)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: FJGZWNVLLFJOIE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.94, ALogP 4.41, HBA 5, HBD 2, PSA 76.71, QED 0.77
Compound (SMILES): COCc1cc(NC(=O)c2ccc(F)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: KCEVQICKCKDJAP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 8497 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.48, ALogP 3.89, HBA 5, HBD 2, PSA 76.71, QED 0.82
Compound (SMILES): COCc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: LEPVPSRMWGBCJT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 4586 nM (pChEMBL 5.340000152587891)
Descriptors: MW 437.49, ALogP 4.77, HBA 5, HBD 2, PSA 76.71, QED 0.71
Compound (SMILES): COCc1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: CWSPCNJAYNLGIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 3642 nM (pChEMBL 5.440000057220459)
Descriptors: MW 453.49, ALogP 4.65, HBA 6, HBD 2, PSA 85.94, QED 0.67
Compound (SMILES): COCc1cc(NC(=O)c2ccco2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: JTRGZWVQZWTHDK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 359.45, ALogP 3.35, HBA 6, HBD 2, PSA 89.85, QED 0.85
Compound (SMILES): COCc1cc(NC(=O)c2ccc(Cl)cn2)cc(C2(C)CCSC(N)=N2)c1
InChIKey: XJAGTLYCECKDIQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.92, ALogP 3.8, HBA 6, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): CC1(c2cccc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1
InChIKey: WSRYGTGZJYNWCR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.51, ALogP 4.22, HBA 6, HBD 2, PSA 80.37, QED 0.71
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(F)cn3)c2)CCSC(N)=N1
InChIKey: OVMTWHDCVXBTQO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.42, ALogP 3.14, HBA 5, HBD 2, PSA 80.37, QED 0.9
Compound (SMILES): CC1(c2cc(NC(=O)c3ccco3)cc(C(F)(F)F)c2)CCSC(N)=N1
InChIKey: SKMXMJUGNCZGDB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.39, ALogP 4.22, HBA 5, HBD 2, PSA 80.62, QED 0.83
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)CCSC(N)=N1
InChIKey: LIIKCMUGEUYUSJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.42, ALogP 4.02, HBA 5, HBD 2, PSA 80.37, QED 0.82
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)cn1
InChIKey: NOTJCNUQBXQWQI-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.36, ALogP 0.24, HBA 9, HBD 1, PSA 117.65, QED 0.72
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)nn1
InChIKey: SZLSFIQMZZXOJE-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.35, ALogP -0.37, HBA 10, HBD 1, PSA 130.54, QED 0.67
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCCO4)ncn3)c2=O)nn1
InChIKey: ATEFTDCBWMSSGW-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.32, ALogP -0.06, HBA 10, HBD 1, PSA 130.54, QED 0.7
Compound (SMILES): Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: RDQDBMHYRNUCMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.24, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.56