lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC[C@H]1C(=O)OC(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZEULETIAOMCOPN-YWZLYKJASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 588.62, ALogP 4.34, HBA 7, HBD 2, PSA 117.7, QED 0.35
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](OCc2ccccc2)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YFBLKKGWAFVLFT-PGRDOPGGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 594.63, ALogP 4.83, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](N(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KIWYEAPLDOPERF-WMLDXEAASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 531.58, ALogP 3.17, HBA 6, HBD 2, PSA 94.64, QED 0.51
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@H](N(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KIWYEAPLDOPERF-YOEHRIQHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 531.58, ALogP 3.17, HBA 6, HBD 2, PSA 94.64, QED 0.51
Compound (SMILES): CCCCNc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XMVHQIOFHLZTCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 490.52, ALogP 4.24, HBA 5, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OKILNNDDRRXJNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.56, ALogP 4.78, HBA 5, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): CC1CCC(Nc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: NWWQXXBHOPDTHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 530.59, ALogP 5.02, HBA 5, HBD 3, PSA 100.19, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XPLZDDGRPJSUET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 631.69, ALogP 5.09, HBA 7, HBD 3, PSA 129.73, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HGPVGIMWHVECNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 510.51, ALogP 4.77, HBA 5, HBD 3, PSA 100.19, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1Nc1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XGFDOCFYICOACA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.5, ALogP 4.91, HBA 5, HBD 3, PSA 100.19, QED 0.36
Compound (SMILES): Cc1ccc(Nc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: XIHOVVIFTSOLQE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 538.57, ALogP 5.39, HBA 5, HBD 3, PSA 100.19, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PIYAMUBGJBRZRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 558.99, ALogP 5.74, HBA 5, HBD 3, PSA 100.19, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QCMDLBCKSGKEFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 524.54, ALogP 4.64, HBA 5, HBD 3, PSA 100.19, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1NCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XLXAVXBDWDBUBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 558.99, ALogP 5.3, HBA 5, HBD 3, PSA 100.19, QED 0.31
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: COXMYUPLYFUFJS-MZBLVXSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.72, ALogP 1.65, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: COXMYUPLYFUFJS-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membranes
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 597.72, ALogP 1.65, HBA 6, HBD 6, PSA 176.64, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC=C[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FFXSSGPCMCLJML-QZLCNWOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 1.26, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC=C[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FFXSSGPCMCLJML-YTRKHUOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membranes
Measurement: Ki = 9935 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 1.26, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHQOFJMQKJPHO-ABTFIVDISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.68, ALogP 0.16, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): O=Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
InChIKey: IGARVLMWRSOJOY-VCHYOVAHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 307.38, ALogP 4.07, HBA 5, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(Cl)(Cl)Cl)c1
InChIKey: OLIGEWIXHNVIFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21 (DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.68, ALogP 5.38, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCc1cccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1
InChIKey: XZVBNTQIEUURJS-VQHVLOKHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.22, ALogP 5.21, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Oc1ccc(/C=N/c2cccc3ccccc23)c(O)c1
InChIKey: RJBRMIUDYFYKSS-WOJGMQOQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIKey: SBNXUOFSARYYOV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.78, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1
InChIKey: VFTSPBIZPXLWMF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.85, ALogP 5.3, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIKey: IYKYUDCCMHWRAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21 (DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.2, ALogP 4.86, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WIQOEHREZLWYOE-CPNJWEJPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.38, ALogP 4.45, HBA 4, HBD 1, PSA 83.11, QED 0.69
Compound (SMILES): Oc1ccc(/N=C/c2ccc3ccccc3c2)cc1
InChIKey: YNUICXHDIPFGBR-LDADJPATSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.3, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: RXYVKJMZMCKOSL-LREOWRDNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.71, ALogP 3.64, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CC(Nc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(=O)Nc1ccccc1
InChIKey: NEYBIXOVMXEAGD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.85, ALogP 3.2, HBA 6, HBD 3, PSA 104.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: DCJMOQRILWZFOE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.88, ALogP 3.51, HBA 6, HBD 3, PSA 104.7, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A2 catalytic domain (448 to 789 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: MPFUVTOQMFOFSA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.9, ALogP 3.6, HBA 7, HBD 3, PSA 113.93, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: UQCVTIDCLQQOIM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.93, ALogP 3.99, HBA 7, HBD 3, PSA 113.93, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)c1
InChIKey: FNDPMIBXFWHKDO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)C(C)Nc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1
InChIKey: JELIMQMIOWYCLR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): CSc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: XZIUATYDENIQOZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.94, ALogP 3.92, HBA 7, HBD 3, PSA 104.7, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: CULJDSKNQZZTMZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.43, ALogP 2.56, HBA 7, HBD 3, PSA 113.93, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: MPHSLXCZMOJDLQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A2 catalytic domain (181 to 506 amino acid residues) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counter
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.46, ALogP 2.95, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(OC)n1
InChIKey: KPZORBBLNOOGPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.27, ALogP 2.47, HBA 7, HBD 1, PSA 85.81, QED 0.79
Compound (SMILES): CNc1nc(Nc2cc(Cl)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XBDDUCQHWPYBCN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.83, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: AVURIMQQYOEIAY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.41, ALogP 2.77, HBA 8, HBD 2, PSA 97.84, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: SVEVIOJHBKLRMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.83, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: LGBCWOJYVPMCOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.86, ALogP 3.81, HBA 7, HBD 2, PSA 88.61, QED 0.68
Compound (SMILES): CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: CGELVESSCKWNHU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.83, ALogP 3.71, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: TXNVISBGVPMNMN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.41, ALogP 3.07, HBA 7, HBD 2, PSA 88.61, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: LFPDXQUROLLAAU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F
InChIKey: VAHWMDOBYWCXJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XRGIIJXYVHEZPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.37, ALogP 2.9, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XCFLWTZSJYBCPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIKey: FKNAWDCGDQUZRV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.41, ALogP 3.43, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): CNc1nc(Nc2ccc(-c3nnnn3C)cc2Cl)ncc1C(F)(F)F
InChIKey: WWSWXMYEELUOBP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.75, ALogP 3.12, HBA 8, HBD 2, PSA 93.44, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(S(C)(=O)=O)cc2OC)ncc1C(F)(F)F
InChIKey: RJNFWPNXSNQTBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.35, ALogP 2.83, HBA 7, HBD 2, PSA 93.21, QED 0.75
Compound (SMILES): CCNc1nc(Nc2cnc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: XKJJSUJBECZQEP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.4, ALogP 2.55, HBA 8, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): CNc1nc(Nc2cnc(C3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: MDHNREUJXZPREE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.37, ALogP 3.58, HBA 7, HBD 2, PSA 81.19, QED 0.82
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)NCC(C)(C)O)cc2OC)ncc1C(F)(F)F
InChIKey: UYQLYSMBAALBIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.42, ALogP 3.32, HBA 7, HBD 4, PSA 108.4, QED 0.46
Compound (SMILES): CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: ZHMRQZAPJXOLBW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.44, ALogP 3.41, HBA 7, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(OC)n1
InChIKey: GHGGWNFLWFGEOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of autophosphorylation of LRRK2 in human HEK293 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.82, ALogP 2.36, HBA 7, HBD 1, PSA 85.81, QED 0.85
Compound (SMILES): Cc1cnc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1
InChIKey: LATOBPWZBWTWEM-MBSDFSHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.54, ALogP 2.71, HBA 7, HBD 2, PSA 109, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: KWNPAPPOMUTAMQ-ZTTXAYQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 757.95, ALogP 2.5, HBA 9, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)C[C@H]2C1=O
InChIKey: POOXGNGZUXTIQE-CPJSRVTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.54, ALogP 3.25, HBA 5, HBD 2, PSA 100.29, QED 0.63
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4ccc(F)c(C#N)c4)cs3)CN(C(=O)c3cccc(F)c3)C[C@H]2C1=O
InChIKey: KBBKQWJONKDJMI-DFBJGRDBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.52, ALogP 3.53, HBA 5, HBD 2, PSA 100.29, QED 0.59
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1
InChIKey: ZFTDVQQMMHLYOK-LVXARBLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.56, ALogP 3.28, HBA 5, HBD 2, PSA 89.39, QED 0.56
Compound (SMILES): CN1C(=N)N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)C[C@H]2C1=O
InChIKey: DWVJKKOFIHHAKC-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.52, ALogP 3.75, HBA 5, HBD 2, PSA 83.22, QED 0.64
Compound (SMILES): CN1C(=N)N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccc(F)cc3)C[C@H]2C1=O
InChIKey: LWSUSTXYIGVJTM-UUOWRZLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.51, ALogP 3.89, HBA 5, HBD 2, PSA 83.22, QED 0.62
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cc3)C[C@H]2C1=O
InChIKey: QDOSQUWDMMMXHC-RDPSFJRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.52, ALogP 3.75, HBA 5, HBD 2, PSA 83.22, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1
InChIKey: XVWWYKYWXIEDOL-HOFKKMOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.61, ALogP 4.4, HBA 6, HBD 2, PSA 92.45, QED 0.56
Compound (SMILES): CC#Cc1cncc(-c2csc([C@]34CN(c5cccc(OC(C)C)c5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1
InChIKey: VYHWCJWNQFIBGN-CUBQBAPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.64, ALogP 4.3, HBA 6, HBD 2, PSA 81.55, QED 0.51
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccccn3)C[C@H]2C1=O
InChIKey: IDHCKDOPLBRJHJ-MBSDFSHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.52, ALogP 3.01, HBA 6, HBD 2, PSA 96.11, QED 0.67
Compound (SMILES): CN1CC2C=C(c3cncc(Cl)c3)CC(C2)C1
InChIKey: KISYGAAWAUCCJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 248.76, ALogP 3.09, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): N#Cc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DEXLAAAKAUMETM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): N#Cc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1
InChIKey: DEXLAAAKAUMETM-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 225.3, ALogP 1.97, HBA 3, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): Clc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: SJGHGXWQPNNDCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Clc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: DMDHFLXQSOBORU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): COc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: ZAGVNQCMOLWFKV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): COc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1
InChIKey: GIUMMCXYLUQIND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CNCc3ccccc3)c(Cl)c2)cc1
InChIKey: GGMRHOZXCIWUMQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 591.14, ALogP 5.06, HBA 6, HBD 4, PSA 130.73, QED 0.15
Compound (SMILES): CCNCC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
InChIKey: BXIPBXZWXSYZNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.48, ALogP 4.23, HBA 6, HBD 4, PSA 130.73, QED 0.23
Compound (SMILES): CCNCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)nsc2C)cc1Cl
InChIKey: CFOOPZRWMSOYBL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.07, ALogP 3.88, HBA 6, HBD 4, PSA 130.73, QED 0.24
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: ONJQQUAGPQLJGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human KBV1 cells expressing APP 751 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA in presence of tariquidar
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.5, ALogP 4.32, HBA 6, HBD 3, PSA 121.94, QED 0.28
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN3CCC3)c(Cl)c2)cc1
InChIKey: MAZOCELXDHAJLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human KBV1 cells expressing APP 751 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA in presence of tariquidar
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.08, ALogP 3.98, HBA 6, HBD 3, PSA 121.94, QED 0.29
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2ccc3ccccc3c2)cc1
InChIKey: ZSZZXRCKMAWOKR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.53, ALogP 4.53, HBA 4, HBD 2, PSA 89.6, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Br)c2)cc1
InChIKey: IMQDACDHGPXXFU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.75, ALogP 4.32, HBA 4, HBD 2, PSA 102.74, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)cc(C)c2)cc1
InChIKey: FPLHCSCZSIXVMI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.46, ALogP 3.52, HBA 4, HBD 2, PSA 102.74, QED 0.51
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(-c3ccsc3)c2)cc1
InChIKey: UTTBFSIUUZDEJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.98, ALogP 5.29, HBA 5, HBD 2, PSA 102.74, QED 0.29
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(-c3cccnc3)c2)cc1
InChIKey: JPMUQPOVJUOFEY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.94, ALogP 4.62, HBA 5, HBD 2, PSA 115.63, QED 0.31
Compound (SMILES): C=Cc1cc(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIKey: FZDNIXHRSZJWSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.89, ALogP 4.2, HBA 4, HBD 2, PSA 102.74, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(/C=C/CCO)c2)cc1
InChIKey: FHMCMYUUOIHQHV-HWKANZROSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.94, ALogP 3.95, HBA 5, HBD 3, PSA 122.97, QED 0.34
Compound (SMILES): CCC/C=C/c1cc(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIKey: YWVFIVQUKZRYLO-VOTSOKGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 466.97, ALogP 5.37, HBA 4, HBD 2, PSA 102.74, QED 0.34
Compound (SMILES): COC/C=C/c1cc(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIKey: FEXVNFBCAHQKFG-SNAWJCMRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.94, ALogP 4.22, HBA 5, HBD 2, PSA 111.97, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(O)c(Cl)c2)cc1
InChIKey: IUTZBCHOYURBOO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.29, ALogP 3.92, HBA 5, HBD 3, PSA 122.97, QED 0.4
Compound (SMILES): CCCOc1c(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIKey: VJDZPEGKZDVQDE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.38, ALogP 5, HBA 5, HBD 2, PSA 111.97, QED 0.34
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: BWYVOELEIVVZNC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.31, ALogP 3.79, HBA 5, HBD 3, PSA 128.76, QED 0.31
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DPJQBOWFYJTIJB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human KBV1 cells expressing APP 751 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA in presence of tariquidar
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 464.38, ALogP 4.26, HBA 5, HBD 3, PSA 115.62, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: RVCUSTQTVJCVFB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.35, ALogP 4.17, HBA 5, HBD 3, PSA 131.84, QED 0.35
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: LMPLDVJAORQVGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human KBV1 cells expressing APP 751 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA in presence of tariquidar
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.42, ALogP 4.64, HBA 5, HBD 3, PSA 118.7, QED 0.33
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: MQPJKTGBSCCWTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486, ALogP 4.29, HBA 5, HBD 3, PSA 118.7, QED 0.35
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: KUGXCHPMNPXDGL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 542.47, ALogP 4.05, HBA 6, HBD 3, PSA 135.77, QED 0.3
Compound (SMILES): CCC(=O)Nc1c(C)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIKey: CSOJVPCWKCFAKG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 483.96, ALogP 4.21, HBA 5, HBD 3, PSA 131.84, QED 0.34
Compound (SMILES): COc1ccc(-c2nsc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)c3ccccc3)c(Cl)c2)cc1
InChIKey: DJNMPKFSHFXPHO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.07, ALogP 5.59, HBA 5, HBD 3, PSA 118.7, QED 0.21
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CSC)c(Cl)c2)cc1
InChIKey: YZSRWTQQLXUGES-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.44, ALogP 4.51, HBA 6, HBD 3, PSA 131.84, QED 0.28
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CCSC)c(Cl)c2)cc1
InChIKey: QETXERJRYHVIOE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 530.05, ALogP 4.56, HBA 6, HBD 3, PSA 131.84, QED 0.27
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: KTCHVMAKPPIYNP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 568.44, ALogP 3.19, HBA 7, HBD 3, PSA 165.98, QED 0.27
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)C3CC3)c(Cl)c2)cc1
InChIKey: QDSFQXRCJWLPJD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.39, ALogP 4.56, HBA 5, HBD 3, PSA 131.84, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)C3CC3)c(Cl)c2)cc1
InChIKey: VEWKAMQFMAYRIS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.97, ALogP 4.21, HBA 5, HBD 3, PSA 131.84, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: OTJYEIDSJZEFPN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.96, ALogP 4.71, HBA 6, HBD 3, PSA 144.98, QED 0.23
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: NJKMPHIKUZCXJS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP 695 Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 533.42, ALogP 3.71, HBA 6, HBD 3, PSA 135.08, QED 0.29