lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CC4CC3CO4)c2)CC1
InChIKey: VVZYJILCHBDRDY-ZOOXZOTBSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.55, ALogP 2.63, HBA 5, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CC4CCC3C4)c2)CC1
InChIKey: HBESBLSFMMMSSP-XUGQPUMOSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.58, ALogP 3.64, HBA 4, HBD 3, PSA 64.6, QED 0.52
Compound (SMILES): C[N+](C)(C)c1ccccc1.[Cl-]
InChIKey: MQAYPFVXSPHGJM-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 75162.29 nM (pChEMBL 4.119999885559082)
Descriptors: MW 136.22, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): C[N+](C)(C)CCCO.[Cl-]
InChIKey: VFKZECOCJCGZQK-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 2202.93 nM (pChEMBL 5.659999847412109)
Descriptors: MW 118.2, ALogP 0.07, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 197.24, ALogP 2.23, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CNc1nccc(/C=C/c2ccccc2)n1
InChIKey: IXALVYMZTHYUPZ-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.27, ALogP 2.69, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CN(C)c1nccc(/C=C/c2ccccc2)n1
InChIKey: JTEGYPWWUFLNOI-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 2.71, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1nccc(/C=C/c2ccccc2)n1
InChIKey: YPMDNNFKKMCGMN-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.33, ALogP 2.02, HBA 4, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): Cc1nccc(/C=C/c2ccccc2)n1
InChIKey: KJYKPKYOSOMVGJ-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 196.25, ALogP 2.96, HBA 2, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): C(=C/c1ccnc(-c2ccccc2)n1)\c1ccccc1
InChIKey: RVYUDFWZPOLARO-VAWYXSNFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.32, ALogP 4.31, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Sc1nccc(/C=C/c2ccccc2)n1
InChIKey: HAKWVAGTNKSIMK-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 214.29, ALogP 2.94, HBA 3, HBD 1, PSA 25.78, QED 0.61
Compound (SMILES): Cc1cc(/C=C/c2ccccc2)nc(N)n1
InChIKey: IUMJONUZMSHVTP-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VVTIXYQVNYENBM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.3, ALogP 4.3, HBA 3, HBD 0, PSA 49.57, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YNWGZSVANLYSJR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.3, ALogP 4, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): CCCc1cc(-c2ccc(OCC)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: DZZJCEAIGQTIHG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.33, ALogP 4.39, HBA 4, HBD 0, PSA 58.8, QED 0.81
Compound (SMILES): CCCc1cc(-c2ccc(OC(F)(F)F)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: INIJDZXPDCZFFR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.27, ALogP 4.89, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): CCCc1cc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YLWGTLCVWLJFOC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.36, ALogP 4.77, HBA 4, HBD 0, PSA 58.8, QED 0.78
Compound (SMILES): N#Cc1nc(-c2cccc(C(F)(F)F)c2)nc2[nH]cnc12
InChIKey: RNDXMXPYDZXLLE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.22, ALogP 2.91, HBA 4, HBD 1, PSA 78.25, QED 0.75
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccncc12
InChIKey: RPUBLKXADWXFEL-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 = 5.8 nM (pChEMBL 8.239999771118164)
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(-c2ccc(C(F)(F)F)cc2)c2ccncc12
InChIKey: ASPCZWIUJMXPKZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 477.49, ALogP 5.06, HBA 5, HBD 0, PSA 62.22, QED 0.41
Compound (SMILES): CC(C)N(CC(N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)(C)C)S(C)(=O)=O
InChIKey: LEBMPCXJMQSILA-GPTJOGTASA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 570.79, ALogP 4.01, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): Cc1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FJEDEPBFKRNUAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.21, ALogP 3.78, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): CCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: APBXTTPJGSJQBJ-RDJZCZTQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.44, ALogP 1.81, HBA 6, HBD 3, PSA 100.28, QED 0.62
Compound (SMILES): O=C(NCc1ccc(-c2noc(C3CCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: SZASSBIBHPNVMC-IRXDYDNUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.45, ALogP 2.12, HBA 6, HBD 3, PSA 100.28, QED 0.75
Compound (SMILES): CC1(c2nc(-c3ccc(CNC(=O)[C@H]4NCC[C@@H]4O)cc3)no2)CCCCC1
InChIKey: VLRZFHKZUGFEIP-IRXDYDNUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.48, ALogP 2.3, HBA 6, HBD 3, PSA 100.28, QED 0.73
Compound (SMILES): O=C(NCc1ccc(-c2noc(C3CCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: VFRYNNXQJRBERD-HOTGVXAUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.43, ALogP 1.73, HBA 6, HBD 3, PSA 100.28, QED 0.75
Compound (SMILES): O=C(NCc1ccc(-c2noc(C3CCCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: QUGKMZYLJNELAC-ROUUACIJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.48, ALogP 2.51, HBA 6, HBD 3, PSA 100.28, QED 0.69
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccccc2Cl)c1
InChIKey: MHUQJCZOQSBWGU-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 274.68, ALogP 3.6, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PONRMSBQXVONET-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 274.68, ALogP 3.6, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(F)cc(C#N)c1
InChIKey: NQNLQHKFYXFRLD-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 254.26, ALogP 3.26, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1
InChIKey: GPAUCXWPLAZCSE-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 254.26, ALogP 3.26, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)c1cc(F)cc(C#N)c1
InChIKey: AWLPOHBSWXCQPN-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 270.26, ALogP 2.96, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: AFCWWRNEGCOGCG-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 270.26, ALogP 2.96, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1
InChIKey: IYNDAZDXUPMKPF-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 270.26, ALogP 2.96, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O
InChIKey: HEDPQPKELVEJBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 337.42, ALogP 2.91, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)C(Cc1cccs1)C1CCCCC1
InChIKey: AGZVOJFYAHTCLL-XLVZBRSZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 456.63, ALogP 7.81, HBA 4, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccs2)C2CCCCC2)c1
InChIKey: ODDFULIYVIANOF-PBBVDAKRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 452.66, ALogP 7.98, HBA 4, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccs2)C2CCCCC2)c1
InChIKey: DEQQPMOLBTYQDJ-PBBVDAKRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.66, ALogP 7.68, HBA 5, HBD 1, PSA 59.92, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2ccccc2)C2CCCCC2)c1
InChIKey: PDFASNFTXNZKLG-CCFHIKDMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 446.64, ALogP 7.92, HBA 3, HBD 1, PSA 50.69, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCOC3=O)c2)n1
InChIKey: UAMJQKNTOMGFCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.56, ALogP 3.88, HBA 6, HBD 3, PSA 117.59, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1
InChIKey: WGGHULRIQOEEDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.59, ALogP 4.29, HBA 6, HBD 3, PSA 110.05, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccnc3)c2)n1
InChIKey: GEYDOOCYEMSGGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.57, ALogP 4.33, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): Cc1nccn1CC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1
InChIKey: ABMXKXQKGDYUBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 485.59, ALogP 4.64, HBA 6, HBD 3, PSA 105.87, QED 0.35
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WYIIRKFHBPIFQZ-FGBFUVBKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.44, ALogP 0.88, HBA 12, HBD 4, PSA 178.26, QED 0.27
Compound (SMILES): Cc1cc(NCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KGNXIOMLRKTRJD-ZYOXRPPDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 689.88, ALogP 2.6, HBA 9, HBD 6, PSA 166.25, QED 0.16
Compound (SMILES): CNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: MGDBCLMLZKHXCE-WLYLRDIASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 703.91, ALogP 2.86, HBA 9, HBD 6, PSA 152.26, QED 0.14
Compound (SMILES): Cc1cc(NCCN(C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: MXFYEUZYULOCTL-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 717.93, ALogP 3.2, HBA 9, HBD 5, PSA 143.47, QED 0.17
Compound (SMILES): Cc1cc(N(C)CCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DQMDEHSLPXZFSC-WLYLRDIASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 703.91, ALogP 2.62, HBA 9, HBD 5, PSA 157.46, QED 0.18
Compound (SMILES): CNCCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: LDLOTPBPEFKMMQ-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 717.93, ALogP 2.88, HBA 9, HBD 5, PSA 143.47, QED 0.17
Compound (SMILES): Cc1cc(N(C)CCN(C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IZETWNQXMIHLNU-IVJJLKHCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 731.96, ALogP 3.22, HBA 9, HBD 4, PSA 134.68, QED 0.2
Compound (SMILES): CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: QWIMGFUQWCHOOH-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 717.93, ALogP 3.25, HBA 9, HBD 6, PSA 152.26, QED 0.13
Compound (SMILES): CCN(CC)CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: MOXFYRJTMGBJQV-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 745.99, ALogP 3.98, HBA 9, HBD 5, PSA 143.47, QED 0.15
Compound (SMILES): CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: QVEVEYWLPLMZQY-SQKWSBCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 717.93, ALogP 3.01, HBA 9, HBD 5, PSA 157.46, QED 0.17
Compound (SMILES): CCNCCN(CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: TYAUZZDMTCDBHN-CTRNRRKFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 745.99, ALogP 3.66, HBA 9, HBD 5, PSA 143.47, QED 0.14
Compound (SMILES): CCN(CC)CCN(CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
InChIKey: FEJYRCRZYXAOJX-MQKWNYJDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 774.04, ALogP 4.39, HBA 9, HBD 4, PSA 134.68, QED 0.16
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)OCC3C2CCCCC2)CC1
InChIKey: XBCRAXXZICHFOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): COc1cc(C#CCC[N+](C)(C)C)cc(OC)c1OC.[Cl-]
InChIKey: BRSXZUAURSNAKG-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 2000.32 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.37, ALogP 2.16, HBA 3, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): COc1cc(C#CCC[N+]23CCC(CC2)C3)cc(OC)c1OC.[Cl-]
InChIKey: VRIFJRQMKKMQGV-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.42, ALogP 2.69, HBA 3, HBD 0, PSA 27.69, QED 0.62
Compound (SMILES): COc1cc(C#CCC[N+]23CCC(CC2)CC3)cc(OC)c1OC.[Cl-]
InChIKey: UFFDHQZJJRFSSE-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 90.01 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): Cc1cnc(N)nc1/C=C/c1ccccc1
InChIKey: MOMHVSWFXFZENV-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Cc1nc(N)nc(/C=C/c2ccccc2)c1C
InChIKey: GICKMIZEEHGZRO-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.29, ALogP 2.85, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Nc1cc(/C=C/c2ccccc2)nc(N)n1
InChIKey: YKGMNZGFJNNVSV-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.26, ALogP 1.81, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Nc1nc(O)cc(/C=C/c2ccccc2)n1
InChIKey: IANBMCUMTUKMHF-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.24, ALogP 1.93, HBA 4, HBD 2, PSA 72.03, QED 0.8
Compound (SMILES): COc1cc(/C=C/c2ccccc2)nc(N)n1
InChIKey: AHCAIHMKRAQOER-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.27, ALogP 2.24, HBA 4, HBD 1, PSA 61.03, QED 0.87
Compound (SMILES): Nc1nc(/C=C/c2ccccc2)cc(C(F)(F)F)n1
InChIKey: YAQPKTZEOMLDRJ-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.24, ALogP 3.25, HBA 3, HBD 1, PSA 51.8, QED 0.91
Compound (SMILES): Nc1ncc(Cl)c(/C=C/c2ccccc2)n1
InChIKey: MQMKMSBFMXKXQP-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.69, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): Nc1ncc(Br)c(/C=C/c2ccccc2)n1
InChIKey: UZANKOYYAFZFOW-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 276.14, ALogP 2.99, HBA 3, HBD 1, PSA 51.8, QED 0.92
Compound (SMILES): COc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F
InChIKey: YTVQPMYKXWVGGZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.25, ALogP 2.92, HBA 5, HBD 1, PSA 87.48, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F
InChIKey: VKSGXYBWSOFNOU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 333.27, ALogP 3.31, HBA 5, HBD 1, PSA 87.48, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CC)c3n2)cc1C(F)(F)F
InChIKey: LZCDRZUIRZENCL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.33, ALogP 3.8, HBA 6, HBD 0, PSA 76.62, QED 0.71
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCO)c3n2)cc1C(F)(F)F
InChIKey: QHQDWAPRBHWGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 377.33, ALogP 2.77, HBA 7, HBD 1, PSA 96.85, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c3ncn(CCCN(C)C)c3n2)cc1C(F)(F)F
InChIKey: UHFLVCRUHSLCAK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.42, ALogP 3.73, HBA 7, HBD 0, PSA 79.86, QED 0.58
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: JJGWNLVUBRWNHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: AOKRQCIWMGZDDW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): CCC(=O)c1cnn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc12
InChIKey: SDGCYXKGBNBPKG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.25, ALogP 4.06, HBA 5, HBD 1, PSA 73.28, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)n2n1
InChIKey: FQLXYKKCRFSTOE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: UJJPXBKJLGYILX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): O=C(NCc1ccc(-c2noc(CCC3CCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: JYEKYESEGPQLCN-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 384.48, ALogP 2.2, HBA 6, HBD 3, PSA 100.28, QED 0.68
Compound (SMILES): O=C(NCc1ccc(-c2noc(CCC3CC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: CBTKSZHSMQRLNX-RDJZCZTQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 1.42, HBA 6, HBD 3, PSA 100.28, QED 0.69
Compound (SMILES): O=C(NCc1ccc(-c2noc(CCC3CCCCC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: RYYHCPPWZJWNCJ-ICSRJNTNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.51, ALogP 2.59, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): O=C(NCc1ccc(-c2noc(CCc3ccccc3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIKey: DJMMQTXKJUFIQY-ICSRJNTNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.46, ALogP 1.86, HBA 6, HBD 3, PSA 100.28, QED 0.57
Compound (SMILES): CCCCCCCc1nc(-c2ccc([C@@H](C)NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIKey: MUKDWFFIJXAKGE-BPAFIMBUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.52, ALogP 3.15, HBA 6, HBD 3, PSA 100.28, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: AVKNVUVITGPGRJ-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 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.23, ALogP 3.97, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: YKPYRZLWZZAYPC-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 265.25, ALogP 2.82, HBA 3, HBD 1, PSA 76.68, QED 0.91
Compound (SMILES): C#Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: WPLAMCXDNWYUEU-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 264.26, ALogP 2.93, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: FGYATISUHIGFJB-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 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.29, ALogP 3.51, HBA 2, HBD 1, PSA 52.89, QED 0.93
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: PVVDTFDEBDJDJV-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 296.35, ALogP 4.25, HBA 2, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1
InChIKey: DBQRIDNFWODJCJ-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 318.33, ALogP 2.35, HBA 4, HBD 1, PSA 87.03, QED 0.94
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: SLIFTHAOQMHZDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mediated midazolam oxidation
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 353.88, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccccc2)S1(=O)=O
InChIKey: ITUKYMGUUJBALP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 319.43, ALogP 2.77, HBA 4, HBD 0, PSA 55.2, QED 0.87
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(OC(F)(F)F)cc2)S1(=O)=O
InChIKey: GUDPVWCEUPKJOV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.43, ALogP 3.67, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CC(C)CC1n2cncc2CN(Cc2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIKey: CGIWGBIOKQVESP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.43, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): CC(C)CC1n2cncc2CN(C2CC2)S1(=O)=O
InChIKey: KUBYYAYHIVCCMT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.37, ALogP 1.74, HBA 4, HBD 0, PSA 55.2, QED 0.84
Compound (SMILES): CC(C)CC1n2cncc2CN(CC2CC2)S1(=O)=O
InChIKey: ZOGBAYVUBPHQND-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.4, ALogP 1.98, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccc(F)c2)C2CCCCC2)c1
InChIKey: UYLJHBIHLMHLDX-VEWQFJOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 464.63, ALogP 8.06, HBA 3, HBD 1, PSA 50.69, QED 0.26
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1ccccc1)C1CCCCC1
InChIKey: NXGARLSTCIVJBH-TVKQRKNISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.05, ALogP 8.26, HBA 3, HBD 1, PSA 50.69, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)C(Cc1cccc(F)c1)C1CCCCC1
InChIKey: IDGHBLJDJAIAAN-QVAGMWBUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.04, ALogP 8.4, HBA 3, HBD 1, PSA 50.69, QED 0.24
Compound (SMILES): CN(C)c1ccc(CC(/C(=N/OC(=O)Nc2cccc(Cl)c2)C2CCCCC2)C2CCCCC2)cc1
InChIKey: DWUBWQZNMZHJEP-XPXRSFDGSA-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 510.12, ALogP 8.33, HBA 4, HBD 1, PSA 53.93, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3cccn3)c2)n1
InChIKey: DSTQFFMNHFGHGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.57, ALogP 4.33, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1
InChIKey: RSYZKXWSKXKYNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.59, ALogP 4.64, HBA 6, HBD 3, PSA 105.87, QED 0.35
Compound (SMILES): Cc1cc(C)n(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1
InChIKey: SVTLFCXUNYHCEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.62, ALogP 4.94, HBA 6, HBD 3, PSA 105.87, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CCC(=O)O)c2)n1
InChIKey: PDXKUZXZYZVQSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of unactive p38alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.54, ALogP 4.29, HBA 5, HBD 4, PSA 125.35, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCCC2)CC1
InChIKey: AHQOXZVRRWNEIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.55, ALogP 4.49, HBA 3, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1
InChIKey: XBCRAXXZICHFOK-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@@H]3C2CCCCC2)CC1
InChIKey: XBCRAXXZICHFOK-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.93, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1
InChIKey: KRDQZFKUVXRPEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1
InChIKey: ROYMHWOULZALOP-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.49, ALogP 3.54, HBA 4, HBD 0, PSA 37.71, QED 0.81
Compound (SMILES): CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]
InChIKey: YWEMSYHJSTWDHU-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 180.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 332.46, ALogP 3.47, HBA 3, HBD 0, PSA 27.69, QED 0.59
Compound (SMILES): CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCC1.[Cl-]
InChIKey: PTMOGFUHXVCSAU-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 200.45 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.44, ALogP 3.08, HBA 3, HBD 0, PSA 27.69, QED 0.6
Compound (SMILES): CCCCCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1.[Cl-]
InChIKey: MZSZJIOEQKANCY-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.63, ALogP 5.82, HBA 3, HBD 0, PSA 27.69, QED 0.24
Compound (SMILES): C[N+]12CCC(CC1)C(=O)C2.[Cl-]
InChIKey: UDMHCPVOPZXSFP-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 521.19 nM (pChEMBL 6.28000020980835)
Descriptors: MW 140.21, ALogP 0.43, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): C[N+]12CCC(CC1)CC2.[Cl-]
InChIKey: LRHDJALRZVHQFM-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 4700.02 nM (pChEMBL 5.329999923706055)
Descriptors: MW 126.22, ALogP 1.25, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)n1
InChIKey: VZOYVGQAPOCCMI-MDZDMXLPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 196.25, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Nc1cncc(/C=C/c2ccccc2)n1
InChIKey: RGEHJFYCVAQARK-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.24, ALogP 2.23, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): Nc1nccc(CCc2ccccc2)n1
InChIKey: UAVZWWNZULFVNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.26, ALogP 1.84, HBA 3, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): Nc1nccc(C#Cc2ccccc2)n1
InChIKey: KDDLLSWPVURFDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.22, ALogP 1.46, HBA 3, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): Nc1ncc([C@@H]2C[C@H]2c2ccccc2)cn1
InChIKey: DQGMJEZOJRTDBE-RYUDHWBXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.27, ALogP 2.33, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Nc1nccc(-c2cc3ccccc3o2)n1
InChIKey: ITLPAUBPNYYULH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): Nc1nccc(-c2cc3ccccc3s2)n1
InChIKey: VDEYQSOFDSCWMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO-K1 cells assessed as decrease in forskolin-induced intracellular cAMP accumulation after 1 hr by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7