lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QMSYRWINNQCQME-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.9, ALogP 1.7, HBA 6, HBD 2, PSA 110.26, QED 0.61
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIKey: BSIMJJXTQQCGCG-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.55, ALogP 1.84, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: OESNCODNKIYESF-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.55, ALogP 1.54, HBA 7, HBD 2, PSA 119.49, QED 0.47
Compound (SMILES): CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIKey: RUTIJDIFSWFFMD-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.52, ALogP 1.37, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1[C@@H](CC3CC3)[C@@H]21
InChIKey: RYEFXRXGHZXVTC-BKPPORCPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 218.26, ALogP 1.79, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTKOUBUTPYWYHC-ALEPSDHESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): C[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTKOUBUTPYWYHC-RVJQKOHUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 178.19, ALogP 1.01, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIKey: CUTZNERBKDMLAP-QWWZWVQMSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.16, ALogP 0.77, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: TWKUMVSEPLJJQZ-JCGDXUMPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 192.22, ALogP 1.4, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: XYEKMZUPNDJTAG-VTBMCCKRSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.6, ALogP 2.37, HBA 4, HBD 3, PSA 109.49, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2CN(CC3CC3)CC[C@@H]2C1
InChIKey: MNGWTAUWWMTWIH-IRLCGGMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.48, ALogP 3.65, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: HPLRQVSNTINHPV-VAMGGRTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: WJAHDTDQGCSHHB-CWJKEVGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.52, ALogP 3.23, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-DODVEZHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-UZCYFLASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-JGCVSIOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCCC1
InChIKey: VMGMCPMGGFUNMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 0.436 nM (pChEMBL 9.359999656677246)
Descriptors: MW 310.36, ALogP 2.19, HBA 6, HBD 2, PSA 102.48, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC3)c2=O)cn1
InChIKey: MQXZSHNTUSGCLH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 337.38, ALogP 2.48, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCC1
InChIKey: XDXSZXPYYXPVRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.33, ALogP 1.8, HBA 6, HBD 2, PSA 102.48, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CC3)c2=O)cn1
InChIKey: ZJHXTZUQHWPNKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 323.36, ALogP 2.09, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CC1
InChIKey: VJJRLZSQNXGZAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 282.31, ALogP 1.41, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C(C)C
InChIKey: SBGOBTVWKFJHKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 284.32, ALogP 1.65, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): CCN(CC)n1c(=O)c(-c2cn[nH]c2)cc2c(C)nc(N)nc21
InChIKey: XSTNXAHHGBGWCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 313.37, ALogP 1.05, HBA 7, HBD 2, PSA 105.72, QED 0.75
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2NCC(C)C
InChIKey: PLQOTJUBZZMTRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.37, ALogP 1.27, HBA 7, HBD 3, PSA 114.51, QED 0.67
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2N1CCCC1
InChIKey: NJIOLSCEXVZLDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.35, ALogP 0.8, HBA 7, HBD 2, PSA 105.72, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(N3CCCC3)c2=O)cn1
InChIKey: NDHXAYXCFBHMED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.4, ALogP 1.48, HBA 8, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n(N3CCCC3)c2=O)cc1F
InChIKey: YJFBSFMYXTWDGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.39, ALogP 1.62, HBA 8, HBD 1, PSA 99.16, QED 0.75
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)sc12
InChIKey: RYHNTTHKKGIYEG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of bovine 5-LOX assessed as inhibition of calcium ionophore A23187-induced leukotriene B4 formation by reversed phase HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 224.24, ALogP 2.31, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1O
InChIKey: HYDDMVANLIFXSD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of bovine 5-LOX assessed as inhibition of calcium ionophore A23187-induced leukotriene B4 formation by reversed phase HPLC analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 228.66, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=C(O)c1sc2c(Cl)cccc2c1O
InChIKey: HBPQOGJGBCVXPV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of bovine 5-LOX assessed as inhibition of calcium ionophore A23187-induced leukotriene B4 formation by reversed phase HPLC analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 228.66, ALogP 2.96, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: YIMAEQRCVGOOIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 397.46, ALogP 3.18, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: HGNUSJKNJTZXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: KUYFPYCHAOODFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: WMSGIFCKNNYVEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: YFSZGWVRIQQFOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.43, ALogP 2.63, HBA 5, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: SXNWYNLIUCPPSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: BTDCRIRAHNKHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)CCO3)cc1
InChIKey: LEHVPTZHETYTTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.37, ALogP 1.85, HBA 5, HBD 3, PSA 119.75, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: KYIJUMMMSFZPPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: HDMSKTALDJMCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
InChIKey: DSHOYDPDINYHJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.45, ALogP 2.79, HBA 4, HBD 3, PSA 110.52, QED 0.61
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccs2)cc1
InChIKey: JHMZUJGRFILZST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.41, ALogP 1.69, HBA 5, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SNZSCSKYUIOHAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.37, ALogP 1.68, HBA 6, HBD 3, PSA 128.98, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: NWVLCTCAXNVSRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.48, ALogP 1.79, HBA 6, HBD 3, PSA 140.06, QED 0.69
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: MLNGSBPCBLCDLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.35, ALogP 0.99, HBA 5, HBD 3, PSA 123.41, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccn2)cc1
InChIKey: RPNOCIVCNSJCFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 336.37, ALogP 1.03, HBA 5, HBD 3, PSA 123.41, QED 0.73
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human KAT1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1O
InChIKey: HTFKYUIYCWNLNL-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.29, ALogP 2.11, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
InChIKey: DFIVZWWMRMZVLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-raf in presence of 1 mM ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1
InChIKey: MBOBLSSYUAFPMA-WTNAPCKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.58, ALogP 2.81, HBA 5, HBD 3, PSA 92.42, QED 0.63
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
InChIKey: ZFYVKSUBHAFIJY-BUVFEPMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 513.47, ALogP 3.57, HBA 5, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1
InChIKey: BKXQIIZJPNDNCG-WTNAPCKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.48, ALogP 3.44, HBA 5, HBD 3, PSA 92.42, QED 0.55
Compound (SMILES): CC(F)(F)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
InChIKey: QBRKIXCNLLQOPH-WNYOCNMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 521.4, ALogP 3.39, HBA 5, HBD 3, PSA 92.42, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(OC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: WXCDYKNOGRLTKM-AGHHOFFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.58, ALogP 3.57, HBA 6, HBD 3, PSA 101.65, QED 0.52
Compound (SMILES): CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YLUTXNNOPWYZFR-PBXXJUDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.66, ALogP 3.76, HBA 5, HBD 3, PSA 92.42, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1
InChIKey: GBGOGYLTHBEOED-LMNJBCLMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.58, ALogP 2.07, HBA 6, HBD 3, PSA 105.31, QED 0.69
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1
InChIKey: BEVHHCFYKZXXNE-OIBXWCBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 441.6, ALogP 2.97, HBA 5, HBD 3, PSA 95.08, QED 0.57
Compound (SMILES): CCCc1n[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12
InChIKey: RCZHEAXBWJEWSG-BQQUOAEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.68, ALogP 3.92, HBA 5, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ccc4c3)[C@@H]2O)c1
InChIKey: GZRMXDBZPVHCTP-QDSKXPNFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.61, ALogP 3.57, HBA 4, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
InChIKey: OOZZVYSXZBAROL-PSUQPPDWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 504.64, ALogP 4.38, HBA 4, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)[C@@H]2O)c1
InChIKey: OXBSBQCQNMHCTP-NGXZDTIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 522.63, ALogP 4.68, HBA 4, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CCc1c[nH]c2ccc(C[C@@H]3CS(=O)(=O)C[C@H](NCc4cccc(C(C)(C)C)c4)[C@H]3O)cc12
InChIKey: OJIHHERXQFICND-NYMACZPPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.66, ALogP 4.13, HBA 4, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)[C@@H]2O)c1
InChIKey: YSVPVGYQIWTLEZ-UDZXTKBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 564.71, ALogP 5.1, HBA 5, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC3)CN4)[C@@H]2O)c1
InChIKey: ORQHYSJSJRKSEL-PSUQPPDWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.68, ALogP 4.08, HBA 5, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CN(C)CC(=O)Nc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc1F
InChIKey: MPFKNFHORVXLRK-PSUQPPDWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.68, ALogP 2.73, HBA 6, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: ORGFAXNNSAIXQN-UCFCWBNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 462.63, ALogP 3.37, HBA 5, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(C)=O
InChIKey: MJXQUEMDNFSOMU-DSBYRVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 504.67, ALogP 3.75, HBA 5, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(=O)CN(C)C
InChIKey: VCWNSMCBQGSOIZ-ATILKMQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.74, ALogP 3.29, HBA 6, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C4CC4)c3)[C@@H]2O)c1
InChIKey: DGWCWEHCOJXRCG-VPHKFGTKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.64, ALogP 3.69, HBA 5, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)[C@@H]2O)c1
InChIKey: JVAXIHSFKUXWQI-DPQOWFAMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.64, ALogP 3.2, HBA 6, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccco4)c3)[C@@H]2O)c1
InChIKey: YBNSYBGLSOPBBM-BLFHIAQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.64, ALogP 4.07, HBA 6, HBD 3, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4ccoc4)c3)[C@@H]2O)c1
InChIKey: OVECGFUVEQTVAK-PSUQPPDWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 500.64, ALogP 4.07, HBA 6, HBD 3, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(CCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: ZQEYWHUMECPRLK-UCFCWBNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.63, ALogP 4.31, HBA 5, HBD 3, PSA 92.42, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: GCVKLIOGBJALOK-VPJOFFEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.63, ALogP 3.28, HBA 6, HBD 4, PSA 112.65, QED 0.31
Compound (SMILES): CO[C@@H](Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ODSVQQSZOQPNMO-SXPAWZJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 560.65, ALogP 3.93, HBA 6, HBD 3, PSA 101.65, QED 0.33
Compound (SMILES): CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)c1
InChIKey: STRMYUPQAIUGMK-ZODMCCGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.65, ALogP 3.88, HBA 5, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)ccc1N
InChIKey: UREAOAWEVOXGBP-PBXXJUDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 474.67, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aur B
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of human recombinant ICAM-1 adhesion into human Jurkat cells after 1 hr
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: VOALVXSOIZPBFI-JZWVFAODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.61, ALogP 3.61, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YVVYDXSFDQXZJS-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: QNARTEMYCRFHBN-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.63, ALogP 3.21, HBA 6, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4CCC4)c3)[C@@H]2O)c1
InChIKey: SFTUXQRUOWDWQS-BLFHIAQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.67, ALogP 3.74, HBA 6, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1
InChIKey: SDEDNCZAWZKEDI-MOADCYBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 506.64, ALogP 2.59, HBA 7, HBD 3, PSA 110.88, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: ULUXWXNJGWECOH-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.58, ALogP 2.52, HBA 6, HBD 4, PSA 112.65, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCF)c3)[C@@H]2O)c1
InChIKey: CZVMWVSTYZAQPV-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 496.62, ALogP 3.16, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)F)c3)[C@@H]2O)c1
InChIKey: OKTQFOQHXKETNN-YQOVMPOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.61, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: YRHFGCZZOFVMRB-MONBJTKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.6, ALogP 3.75, HBA 6, HBD 3, PSA 101.65, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: HCNAIANLPZIMKT-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.34
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: XUPJXTGHHHIDNH-WVBUVRCRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.6, ALogP 4.68, HBA 6, HBD 3, PSA 101.65, QED 0.32
Compound (SMILES): COCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: OWRCJHJKEDPHJO-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.66, ALogP 2.84, HBA 7, HBD 3, PSA 110.88, QED 0.35
Compound (SMILES): CC(C)Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: MJSZIFUBLNLANV-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ULGBCGLZQYCGRH-SPCUFACSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.36
Compound (SMILES): CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-NJONLQHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): CCOC[C@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-VWMGCSKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OJCPUZZPOIXSSB-YIOTYYGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.65, ALogP 3.77, HBA 7, HBD 3, PSA 110.88, QED 0.31
Compound (SMILES): COCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UFTQHVSGRKPXMV-VVSUHNQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 620.71, ALogP 3.78, HBA 8, HBD 3, PSA 120.11, QED 0.19
Compound (SMILES): CC(C)(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: BXBKECSXPXOHQB-IBZMOEQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 601.58, ALogP 4.08, HBA 7, HBD 3, PSA 114.54, QED 0.32
Compound (SMILES): CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: IWBWMEKXFWHGKV-YWMUFLPLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 602.57, ALogP 3.61, HBA 7, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: RUMOYGYSWPCFLL-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.6, ALogP 3.66, HBA 7, HBD 4, PSA 121.88, QED 0.25
Compound (SMILES): CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIKey: OZOLBCYZUXLXMZ-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 614.58, ALogP 4.15, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: OCEZDSXYNMWVGV-AZOIQLNYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 628.49, ALogP 4.28, HBA 7, HBD 3, PSA 110.88, QED 0.3