lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccncc2)c1
InChIKey: HROCPHPYGXXUIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.22, ALogP 2.34, HBA 3, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2nccs2)c1
InChIKey: YKZVGYFHDBZKNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 2.41, HBA 4, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1ccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: DZMCSVURBZDZCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.23, ALogP 1.68, HBA 4, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccon2)c1
InChIKey: TUUIKGZXRGOCMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.19, ALogP 1.94, HBA 4, HBD 1, PSA 78.92, QED 0.86
Compound (SMILES): Cc1cccnc1NC(=O)c1cc(F)cc(C#N)c1
InChIKey: ZBQRQBUUNZOVRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: SZHCWCFPEDLJPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.65, HBA 3, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: WDPPALWWSCPNOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.28, ALogP 2.96, HBA 3, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)O/N=C(\C1CCCCC1)C(CN1CCN(c2ccccc2)CC1)C1CCCCC1
InChIKey: YHXBBZHFFUJFHR-WUVHBKSUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 516.73, ALogP 7.19, HBA 5, HBD 1, PSA 57.17, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)O/N=C(\C1CCCCC1)C(CN1CCc2ccccc2C1)C1CCCCC1
InChIKey: NLODKTVSVGPPGJ-KKYHWDRJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.69, ALogP 7.43, HBA 4, HBD 1, PSA 53.93, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(CN1CCOCC1)C1CCCCC1
InChIKey: KEUIDDLEADHUGQ-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.06, ALogP 6.35, HBA 5, HBD 1, PSA 63.16, QED 0.28
Compound (SMILES): Cc1nccn1CC(/C(=N/OC(=O)Nc1cccc(Cl)c1)C1CCCCC1)C1CCCCC1
InChIKey: ZEUMCWJPWAGZIU-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.05, ALogP 7.23, HBA 5, HBD 1, PSA 68.51, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC=O)c2)n1
InChIKey: CDWVSWIXDWYDRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.53, ALogP 3.18, HBA 5, HBD 4, PSA 117.15, QED 0.4
Compound (SMILES): CC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: CRQBPOBTROOFCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.55, ALogP 3.57, HBA 5, HBD 4, PSA 117.15, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccccc3)c2)n1
InChIKey: QQVDBOJAHUNOKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.63, ALogP 4.86, HBA 5, HBD 4, PSA 117.15, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3cccnc3)c2)n1
InChIKey: OJAADYDFEXUCRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 525.61, ALogP 4.26, HBA 6, HBD 4, PSA 130.04, QED 0.27
Compound (SMILES): O=C(C1CCOCC1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: RGDWGHPAMAPZLW-MUJYYYPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 384.51, ALogP 2.75, HBA 6, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): c1ccc(-c2csc(NC[C@H]3[C@@H]4CNC[C@@H]43)n2)nc1
InChIKey: RAFJUBPAXZPQOX-URLYPYJESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.38, ALogP 2.08, HBA 5, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): CC(C)CN1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: ZHQZERHXDRINRI-QDMKHBRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.49, ALogP 3.45, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): c1ccc(CN2C[C@@H]3[C@H](CNc4nc(-c5ccccn5)cs4)[C@@H]3C2)cc1
InChIKey: UQSCBZYWISCZMJ-BCDXTJNWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.5, ALogP 4, HBA 5, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): Cc1cc(C)cc(CN2C[C@@H]3[C@H](CNc4nc(-c5ccccn5)cs4)[C@@H]3C2)c1
InChIKey: ALFLSQUKTSQRFV-ACDBMABISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.56, ALogP 4.61, HBA 5, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCNC3=O)c2)CCCCC1
InChIKey: ZKBURWOWKRJMHV-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.62, ALogP 3.74, HBA 4, HBD 4, PSA 93.7, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3=O)c2)CCCCC1
InChIKey: PCWSXIPKKVFNIH-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.63, ALogP 3.58, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOCOC3)c2)CCCCC1
InChIKey: SNCUIVJNMNJXKM-WHWDJVTISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 516.63, ALogP 4.3, HBA 5, HBD 3, PSA 79.82, QED 0.46
Compound (SMILES): Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1
InChIKey: KVBWUPVGVUIAIX-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.45, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1OCc1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: IVCFYXJDUZMMKD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)c1
InChIKey: IFROONJBMYIHFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc2C(F)(F)F)cc1
InChIKey: JOZXHDKXAOETJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 579.36, ALogP 7.8, HBA 6, HBD 1, PSA 94.68, QED 0.22
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IMDGGNKSMNNQMZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.33, ALogP 3.79, HBA 3, HBD 0, PSA 45.79, QED 0.69
Compound (SMILES): C/C(=N/O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: CANMFTOYTYGVPU-YBEGLDIGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 239.28, ALogP 2.76, HBA 4, HBD 1, PSA 61.31, QED 0.5
Compound (SMILES): CC/C(=N/O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: FXBRFCBBNQODDU-VKAVYKQESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 253.31, ALogP 3.15, HBA 4, HBD 1, PSA 61.31, QED 0.52
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(/C(=N\O)C(C)(C)C)cc1
InChIKey: BNYATMGZJPIGMW-KNTRCKAVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 281.36, ALogP 3.79, HBA 4, HBD 1, PSA 61.31, QED 0.52
Compound (SMILES): CC(O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: RPEVCZKZUHHEQQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CCC(O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: NNRGZBIPZOXVLB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 240.31, ALogP 3.01, HBA 3, HBD 1, PSA 48.95, QED 0.9
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(O)C(C)(C)C)cc1
InChIKey: OIIFQYCAOJIJDM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 268.36, ALogP 3.64, HBA 3, HBD 1, PSA 48.95, QED 0.9
Compound (SMILES): CC(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl
InChIKey: XYPQDZGEEQHWCD-XLTSPECSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 337.42, ALogP 3.08, HBA 4, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): Cl.NC(=O)c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: KWNYBMLEHRLLBS-MWFUWWJRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 323.4, ALogP 2.22, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): CCCc1cc(-c2cccc(CC)c2)nc(C#N)n1
InChIKey: OQVCDUQURLATAT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 251.33, ALogP 3.53, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cccc(-c2cc(CCC)nc(C#N)n2)c1
InChIKey: UOEMJLRQPFDRNW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 265.36, ALogP 3.92, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C(C)C)c2)nc(C#N)n1
InChIKey: RBTCEAUSBIXELN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 265.36, ALogP 4.09, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(CC(C)C)c2)nc(C#N)n1
InChIKey: BAZLTFGQIJMEDL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 279.39, ALogP 4.17, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C#N)n1
InChIKey: QKHTZBHYBVBKKM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 307.27, ALogP 3.87, HBA 4, HBD 0, PSA 58.8, QED 0.86
Compound (SMILES): CCCc1cc(-c2cccc(C3CC3)c2)nc(C#N)n1
InChIKey: BMVCVCAQOQNEAB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.34, ALogP 3.85, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-n2ccc3ccccc32)c2ccccc12
InChIKey: QOWBMSKVQFFCNY-HXUWFJFHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.54, ALogP 4.92, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ncco2)c2ccccc12
InChIKey: DZGXRDBKXVINBB-MRXNPFEDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.64, HBA 6, HBD 0, PSA 75.36, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-n2ccnc2)c2ccccc12
InChIKey: FVCGGSFOMIGHEE-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.17, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(N2C=CC=CN2)c2ccccc12
InChIKey: WGLCZDHOKCESPF-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.5, ALogP 3.33, HBA 6, HBD 1, PSA 64.6, QED 0.71
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cccnn1
InChIKey: DOVNDOSDULTCGE-QSVHXPHUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1ncccn1
InChIKey: KBMKKADZRZDNII-SECPYKCTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.82, ALogP 5.21, HBA 6, HBD 0, PSA 72.88, QED 0.4
Compound (SMILES): CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(=O)c1cnn(C(C)C)c1
InChIKey: HLKCUDXXFULFRD-MCYVLLSASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 654.89, ALogP 6.2, HBA 6, HBD 0, PSA 64.92, QED 0.32
Compound (SMILES): CC(=O)N(CC(CC(C)C)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIKey: NRXOSRAXRKFLQU-CUBVPSHMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: CMLALAZUOVTKKV-HKUYNNGSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): CCCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: IOXAZBCGKFMDCA-HKUYNNGSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.3, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): CCCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: DLYAQMVDDCYWQR-ICSRJNTNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.52, ALogP 2.98, HBA 6, HBD 3, PSA 100.28, QED 0.5
Compound (SMILES): CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)nn1C
InChIKey: GYAOHYVKKRKBED-ICSRJNTNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.54, ALogP 2.33, HBA 6, HBD 3, PSA 92.07, QED 0.53
Compound (SMILES): CCCCCCCc1nnc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)o1
InChIKey: FIRXDMCIGHAVPG-HKUYNNGSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)n2)c1
InChIKey: VVQHVJCTMLPXKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.67, ALogP 3, HBA 3, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(C(F)(F)F)n2)c1
InChIKey: CCTMTFUWMFQSOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.22, ALogP 3.36, HBA 3, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: BSHYRMVWJCNCGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.25, ALogP 2.35, HBA 4, HBD 1, PSA 75.01, QED 0.93
Compound (SMILES): CCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: LBPUNEZWEHBQQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.28, ALogP 2.91, HBA 3, HBD 1, PSA 65.78, QED 0.93
Compound (SMILES): Cc1cnc(NC(=O)c2cc(F)cc(C#N)c2)s1
InChIKey: LWNPRIBNNOUASU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.28, ALogP 2.71, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): Cc1nc(NC(=O)c2cc(F)cc(C#N)c2)sc1C
InChIKey: RNGQXRYHDIETFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 275.31, ALogP 3.02, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2nc(C3CC3)cs2)c1
InChIKey: OHQPUEYZEYATNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.32, ALogP 3.28, HBA 4, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1cn(CC(/C(=N/OC(=O)Nc2cccc(Cl)c2)C2CCCCC2)C2CCCCC2)cn1
InChIKey: ZAVTUWTWPMIAFP-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.05, ALogP 7.23, HBA 5, HBD 1, PSA 68.51, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccncc1)C1CCCCC1
InChIKey: VPMATNJKSOVSRN-GKPLWNPISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.04, ALogP 7.66, HBA 4, HBD 1, PSA 63.58, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccnc1)C1CCCCC1
InChIKey: MKAGCAHMEDTFSJ-GKPLWNPISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.04, ALogP 7.66, HBA 4, HBD 1, PSA 63.58, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccccn1)C1CCCCC1
InChIKey: QZKMKKMBLROWFC-GKPLWNPISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.04, ALogP 7.66, HBA 4, HBD 1, PSA 63.58, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)no1
InChIKey: ONEWAVSICKZADY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 529.6, ALogP 4.16, HBA 7, HBD 4, PSA 143.18, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNC(=O)c3ccco3)c2)n1
InChIKey: MCRFFPYJPSMMMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.59, ALogP 4.45, HBA 6, HBD 4, PSA 130.29, QED 0.28
Compound (SMILES): CC(=O)NC(C)C(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: GMJCCMACNPNZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.58, ALogP 3.95, HBA 5, HBD 4, PSA 117.15, QED 0.41
Compound (SMILES): Fc1cc(F)cc(CN2C[C@@H]3[C@H](CNc4nc(-c5ccccn5)cs4)[C@@H]3C2)c1
InChIKey: NSSPIUDGJYCCFF-BCDXTJNWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 398.48, ALogP 4.27, HBA 5, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: MBBQKTYMBAHBBL-BSUDQKQGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 376.53, ALogP 4.56, HBA 5, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: FEKMHFSHIMPSFV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.33, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3)c2)CCCCC1
InChIKey: LKMGTFRKDSLFSR-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.65, ALogP 4.05, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCO3)c2)CC1
InChIKey: DGXDCVZUXDMTLV-XAGPSQNTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.52, ALogP 3.5, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1
InChIKey: MPYBDRDFSBFESO-ZXABPTRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.55, ALogP 3.68, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCCO3)c2)CC1
InChIKey: OPNYLVKDDWJTDR-ZXABPTRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.55, ALogP 3.89, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CCN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIKey: LRCMOUHDYKRQLI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.97, ALogP 3, HBA 4, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CCN(CC)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: PCRMKKMKFBAEKN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.91, ALogP 3.7, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(Oc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: OYQTZOXIZXROCL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): CC(Oc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIKey: KQLXPIYHRHYSJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 593.39, ALogP 8.36, HBA 6, HBD 1, PSA 94.68, QED 0.21
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(O)c2cccs2)cc1
InChIKey: ZXFZJQUCRNIMKB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.38, ALogP 3.71, HBA 4, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(C(O)c2ccccc2)cc1
InChIKey: MPEVMKMVFAFHQA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 288.35, ALogP 3.65, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
InChIKey: PDGAJDYMZOGCSB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): Clc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1
InChIKey: DEPPPXXRFXDTMI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.22, ALogP 4.22, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CCCc1cc(-c2cccc(C3CCC3)c2)nc(C#N)n1
InChIKey: OKUSXRJDJJJKGN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.37, ALogP 4.24, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: IIQHDIHUXYCPLT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.27, ALogP 5.01, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)ccc2Cl)nc(C#N)n1
InChIKey: HFPVECNRVLSAHN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NBGOOZKZGUKSAS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.27, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2cncnc2)c2ccccc12
InChIKey: FYULLKIZSXNYGE-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 3.44, HBA 6, HBD 0, PSA 75.11, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ncccc12
InChIKey: OXMUCRYLSXXWCZ-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cccnc12
InChIKey: GQQQIHYKIJIXIP-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2cnccc12
InChIKey: NGWNSKUJGZMUDQ-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.49, ALogP 4.04, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): CC(C)CC(CN(C(C)C)S(C)(=O)=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: PIZZMBOKKTYTAJ-MIGGUSAYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.45
Compound (SMILES): CC(=O)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)C(C)C
InChIKey: QRNOQQMCKHDTEF-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as increase of alpha-MSH-induced cAMP accumulation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 534.74, ALogP 4.59, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CCCCCCCc1cn(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)nn1
InChIKey: BMNJKLYPSXFYPX-PMACEKPBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.51, ALogP 2.12, HBA 6, HBD 3, PSA 92.07, QED 0.55
Compound (SMILES): CCCCCCCc1noc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)n1
InChIKey: KYGJLDZFOVRQAD-HKUYNNGSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.5, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.54
Compound (SMILES): CCCCCCCc1cnc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)s1
InChIKey: XGLXCRKCCOIOSM-PMACEKPBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.58, ALogP 3.66, HBA 5, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): CCCCCCCc1cc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)n[nH]1
InChIKey: ADKAYZAWHVBIIY-SFTDATJTSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.52, ALogP 2.93, HBA 4, HBD 4, PSA 90.04, QED 0.47
Compound (SMILES): CCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: VCAYIZQMMNEPHI-WMZOPIPTSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.47, ALogP 2.2, HBA 6, HBD 3, PSA 100.28, QED 0.58
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2cc(F)cc(C#N)c2)n1
InChIKey: HQLBVGKSQHXKBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.7, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): N#Cc1cc(F)cc(C(=O)NC2CCCCC2)c1
InChIKey: GWZXUEMHGOKSIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.28, ALogP 2.76, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1cc(F)cc(C(=O)NC2C3CC4CC(C3)CC2C4)c1
InChIKey: PQUXLDKSPBFZTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 3.25, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccccc2)c1
InChIKey: MCCCAUONCIKYRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 240.24, ALogP 2.95, HBA 2, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccccc2F)c1
InChIKey: MZZLNTGSRYSZDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 3.09, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(F)c2)c1
InChIKey: PXKKWNKVXLXAEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 258.23, ALogP 3.09, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccc(F)cc2)c1
InChIKey: VESKZJFEJFMIBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 3.09, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cc[nH]c1)C1CCCCC1
InChIKey: HAXDBZSPUNQHFS-QCWLDUFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 456.03, ALogP 7.59, HBA 3, HBD 2, PSA 66.48, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccco1)C1CCCCC1
InChIKey: CKSSNYFGADMUAC-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.01, ALogP 7.86, HBA 4, HBD 1, PSA 63.83, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccsc1)C1CCCCC1
InChIKey: XIHIRUKHULYCKB-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 473.08, ALogP 8.33, HBA 4, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccs1)C1CCCCC1
InChIKey: ONJABMNQUFENNE-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 473.08, ALogP 8.33, HBA 4, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): CC(=O)NC1(C(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)CCCC1
InChIKey: DDEZUQPFAQQFFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 516.65, ALogP 4.88, HBA 5, HBD 4, PSA 117.15, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CNS(C)(=O)=O)c2)n1
InChIKey: WJVSWJYONNRMOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 498.61, ALogP 2.98, HBA 6, HBD 4, PSA 134.22, QED 0.38
Compound (SMILES): CC(=O)NCC(=O)N(C)Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: AJMCDEOPRMUKQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.58, ALogP 3.91, HBA 5, HBD 3, PSA 108.36, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1
InChIKey: QUBDMRPFBNAMJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488.59, ALogP 4.05, HBA 5, HBD 3, PSA 108.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3COCCO3)c2)CC1
InChIKey: NGSPCALCYZCXEJ-XAGPSQNTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.52, ALogP 2.74, HBA 5, HBD 3, PSA 79.82, QED 0.54